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Showing metabocard for 1H-1,2,4-Triazole-3-carboxamide (HMDB0244869)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:59:51 UTC
Update Date2021-09-26 22:52:57 UTC
HMDB IDHMDB0244869
Secondary Accession NumbersNone
Metabolite Identification
Common Name1H-1,2,4-Triazole-3-carboxamide
Description1H-1,2,4-Triazole-3-carboxamide, also known as 3-(aminocarbonyl)-1H-1,2,4-triazole, belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. 1H-1,2,4-Triazole-3-carboxamide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1H-1,2,4-Triazole-3-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-1,2,4-triazole-3-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-1,2,4-Triazole-3-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244869 (1H-1,2,4-Triazole-3-carboxamide)


  Mrv1652309112100002D          

  8  8  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for HMDB0244869 (1H-1,2,4-Triazole-3-carboxamide)

HMDB0244869
     RDKit          3D
1H-1,2,4-Triazole-3-carboxamide
 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.2346   -0.4193    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    0.4052    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    1.2973    1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.2103    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.9342    0.4768 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.5387   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -0.4634   -0.9363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -0.6649   -0.8336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497   -1.3906    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -0.0397   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.9791    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -1.3868   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  6 11  1  0
  8 12  1  0
M  END
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3D SDF for HMDB0244869 (1H-1,2,4-Triazole-3-carboxamide)


  Mrv1652309112100002D          

  8  8  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244869

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=NC=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4N4O/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7)

> <INCHI_KEY>
ZEWJFUNFEABPGL-UHFFFAOYSA-N

> <FORMULA>
C3H4N4O

> <MOLECULAR_WEIGHT>
112.092

> <EXACT_MASS>
112.038510765

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.42291314883785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-1,2,4-triazole-5-carboxamide

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.180904652

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.733783677788452

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.974777355386074

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7629209852089186

> <JCHEM_POLAR_SURFACE_AREA>
84.66

> <JCHEM_REFRACTIVITY>
27.475100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2H-1,2,4-triazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244869 (1H-1,2,4-Triazole-3-carboxamide)

HMDB0244869
     RDKit          3D
1H-1,2,4-Triazole-3-carboxamide
 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.2346   -0.4193    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    0.4052    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    1.2973    1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.2103    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.9342    0.4768 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.5387   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -0.4634   -0.9363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -0.6649   -0.8336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497   -1.3906    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -0.0397   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.9791    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -1.3868   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  6 11  1  0
  8 12  1  0
M  END
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PDB for HMDB0244869 (1H-1,2,4-Triazole-3-carboxamide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.393   4.390   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0244869 (1H-1,2,4-Triazole-3-carboxamide)

COMPND    HMDB0244869
HETATM    1  N1  UNL     1      -2.235  -0.419   0.009  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.161   0.405   0.515  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.399   1.297   1.362  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.191   0.210   0.054  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.235   0.934   0.477  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.364   0.539  -0.116  1.00  0.00           C  
HETATM    7  N3  UNL     1       2.017  -0.463  -0.936  1.00  0.00           N  
HETATM    8  N4  UNL     1       0.691  -0.665  -0.834  1.00  0.00           N  
HETATM    9  H1  UNL     1      -2.250  -1.391   0.401  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.901  -0.040  -0.677  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.327   0.979   0.071  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.119  -1.387  -1.356  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3    3    4
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8
CONECT    8   12
END
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SMILES for HMDB0244869 (1H-1,2,4-Triazole-3-carboxamide)

NC(=O)C1=NC=NN1
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INCHI for HMDB0244869 (1H-1,2,4-Triazole-3-carboxamide)

InChI=1S/C3H4N4O/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(Aminocarbonyl)-1H-1,2,4-triazoleChEBI
3-Carbamoyl-1H-1,2,4-triazoleChEBI
1,2,4-Triazole-3-carboxamideHMDB
Chemical FormulaC3H4N4O
Average Molecular Weight112.092
Monoisotopic Molecular Weight112.038510765
IUPAC Name1H-1,2,4-triazole-5-carboxamide
Traditional Name2H-1,2,4-triazole-3-carboxamide
CAS Registry NumberNot Available
SMILES
NC(=O)C1=NC=NN1
InChI Identifier
InChI=1S/C3H4N4O/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7)
InChI KeyZEWJFUNFEABPGL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct Parent2-heteroaryl carboxamides
Alternative Parents
Substituents
  • 2-heteroaryl carboxamide
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Azole
  • Primary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.4ALOGPS
logP-1.2ChemAxon
logS-0.34ALOGPS
pKa (Strongest Acidic)8.97ChemAxon
pKa (Strongest Basic)-0.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area84.66 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.48 m³·mol⁻¹ChemAxon
Polarizability9.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+118.90730932474
DeepCCS[M-H]-116.46230932474
DeepCCS[M-2H]-152.86430932474
DeepCCS[M+Na]+127.48430932474
AllCCS[M+H]+127.332859911
AllCCS[M+H-H2O]+122.632859911
AllCCS[M+NH4]+131.732859911
AllCCS[M+Na]+132.932859911
AllCCS[M-H]-117.232859911
AllCCS[M+Na-2H]-119.932859911
AllCCS[M+HCOO]-122.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.2056 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.59 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid514.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid330.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid70.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid235.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid256.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid240.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)722.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid546.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid40.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid655.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid211.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid261.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate621.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA412.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water275.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1H-1,2,4-Triazole-3-carboxamideNC(=O)C1=NC=NN12210.6Standard polar33892256
1H-1,2,4-Triazole-3-carboxamideNC(=O)C1=NC=NN11520.6Standard non polar33892256
1H-1,2,4-Triazole-3-carboxamideNC(=O)C1=NC=NN11512.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1H-1,2,4-Triazole-3-carboxamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=NC=N[NH]11525.2Semi standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=NC=N[NH]11537.5Standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=NC=N[NH]12667.9Standard polar33892256
1H-1,2,4-Triazole-3-carboxamide,1TMS,isomer #2C[Si](C)(C)N1N=CN=C1C(N)=O1340.2Semi standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,1TMS,isomer #2C[Si](C)(C)N1N=CN=C1C(N)=O1356.1Standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,1TMS,isomer #2C[Si](C)(C)N1N=CN=C1C(N)=O2560.7Standard polar33892256
1H-1,2,4-Triazole-3-carboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC=N[NH]1)[Si](C)(C)C1463.2Semi standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC=N[NH]1)[Si](C)(C)C1701.6Standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC=N[NH]1)[Si](C)(C)C2450.7Standard polar33892256
1H-1,2,4-Triazole-3-carboxamide,2TMS,isomer #2C[Si](C)(C)NC(=O)C1=NC=NN1[Si](C)(C)C1469.0Semi standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,2TMS,isomer #2C[Si](C)(C)NC(=O)C1=NC=NN1[Si](C)(C)C1483.0Standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,2TMS,isomer #2C[Si](C)(C)NC(=O)C1=NC=NN1[Si](C)(C)C2454.2Standard polar33892256
1H-1,2,4-Triazole-3-carboxamide,3TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC=NN1[Si](C)(C)C)[Si](C)(C)C1629.3Semi standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,3TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC=NN1[Si](C)(C)C)[Si](C)(C)C1650.6Standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,3TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC=NN1[Si](C)(C)C)[Si](C)(C)C1986.2Standard polar33892256
1H-1,2,4-Triazole-3-carboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=NC=N[NH]11745.6Semi standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=NC=N[NH]11697.3Standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=NC=N[NH]12832.2Standard polar33892256
1H-1,2,4-Triazole-3-carboxamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1N=CN=C1C(N)=O1633.3Semi standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1N=CN=C1C(N)=O1554.0Standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1N=CN=C1C(N)=O2594.6Standard polar33892256
1H-1,2,4-Triazole-3-carboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC=N[NH]1)[Si](C)(C)C(C)(C)C1956.8Semi standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC=N[NH]1)[Si](C)(C)C(C)(C)C2078.2Standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC=N[NH]1)[Si](C)(C)C(C)(C)C2560.0Standard polar33892256
1H-1,2,4-Triazole-3-carboxamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=NC=NN1[Si](C)(C)C(C)(C)C1960.5Semi standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=NC=NN1[Si](C)(C)C(C)(C)C1862.0Standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=NC=NN1[Si](C)(C)C(C)(C)C2497.0Standard polar33892256
1H-1,2,4-Triazole-3-carboxamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC=NN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2289.9Semi standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC=NN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2224.3Standard non polar33892256
1H-1,2,4-Triazole-3-carboxamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC=NN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2211.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1H-1,2,4-Triazole-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-01td-9200000000-9b78e65719742b5f9e692021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-1,2,4-Triazole-3-carboxamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,4-Triazole-3-carboxamide 10V, Positive-QTOFsplash10-03di-1900000000-7d28598019c9491d8daa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,4-Triazole-3-carboxamide 20V, Positive-QTOFsplash10-03dm-9500000000-57e4a4701758d0f976642021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,4-Triazole-3-carboxamide 40V, Positive-QTOFsplash10-0f6x-9000000000-04334613c17a94d7ef7b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,4-Triazole-3-carboxamide 10V, Negative-QTOFsplash10-014i-9000000000-5b863becb28c2e35beff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,4-Triazole-3-carboxamide 20V, Negative-QTOFsplash10-00kf-9000000000-a222ee3f9f730cd9b2b62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,4-Triazole-3-carboxamide 40V, Negative-QTOFsplash10-0006-9000000000-1c8520c5f7efb1187e432021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58634
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65125
PDB IDNot Available
ChEBI ID180482
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]