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Showing metabocard for 3-Amino-5-mercapto-1,2,4-triazole (HMDB0245809)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:51:36 UTC
Update Date2021-09-26 22:54:30 UTC
HMDB IDHMDB0245809
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Amino-5-mercapto-1,2,4-triazole
Description3-Amino-5-mercapto-1,2,4-triazole, also known as AMT CPD, belongs to the class of organic compounds known as triazoles. Triazoles are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms. Based on a literature review very few articles have been published on 3-Amino-5-mercapto-1,2,4-triazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-amino-5-mercapto-1,2,4-triazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Amino-5-mercapto-1,2,4-triazole 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 HMDB0245809 (3-Amino-5-mercapto-1,2,4-triazole)


  Mrv1572004191603002D          

  7  7  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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 N   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
    0.1553   -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    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
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3D MOL for HMDB0245809 (3-Amino-5-mercapto-1,2,4-triazole)

HMDB0245809
     RDKit          3D
3-Amino-5-mercapto-1,2,4-triazole
 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.3571    0.7460   -0.3276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.3345   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    0.8661   -0.5678 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    0.0418   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.2977   -0.4870 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636   -1.0305    0.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -0.8483    0.3704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    1.6257   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    1.3642    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -1.8362    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -1.5610    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  2  1  0
  1  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
M  END
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3D SDF for HMDB0245809 (3-Amino-5-mercapto-1,2,4-triazole)


  Mrv1572004191603002D          

  7  7  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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 N   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
    0.1553   -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    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245809

> <DATABASE_NAME>
hmdb

> <SMILES>
SC1=NC(=N)NN1

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N4S/c3-1-4-2(7)6-5-1/h(H4,3,4,5,6,7)

> <INCHI_KEY>
WZUUZPAYWFIBDF-UHFFFAOYSA-N

> <FORMULA>
C2H4N4S

> <MOLECULAR_WEIGHT>
116.14

> <EXACT_MASS>
116.015667319

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.45248861674424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-imino-2,5-dihydro-1H-1,2,4-triazole-3-thiol

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.06395545966666678

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.44717566308876

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.7067342368432

> <JCHEM_PKA_STRONGEST_BASIC>
2.73136329170396

> <JCHEM_POLAR_SURFACE_AREA>
60.27

> <JCHEM_REFRACTIVITY>
60.13570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-imino-1,2-dihydro-1,2,4-triazole-3-thiol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245809 (3-Amino-5-mercapto-1,2,4-triazole)

HMDB0245809
     RDKit          3D
3-Amino-5-mercapto-1,2,4-triazole
 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.3571    0.7460   -0.3276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.3345   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    0.8661   -0.5678 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    0.0418   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.2977   -0.4870 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636   -1.0305    0.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -0.8483    0.3704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    1.6257   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    1.3642    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -1.8362    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -1.5610    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  2  1  0
  1  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
M  END
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PDB for HMDB0245809 (3-Amino-5-mercapto-1,2,4-triazole)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.735  -1.536   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0       1.060   3.620   0.000  0.00  0.00           S+0
CONECT    1    3    4    5                                                  
CONECT    2    4    6    7                                                  
CONECT    3    1                                                            
CONECT    4    1    2                                                       
CONECT    5    1    6                                                       
CONECT    6    2    5                                                       
CONECT    7    2                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0245809 (3-Amino-5-mercapto-1,2,4-triazole)

COMPND    HMDB0245809
HETATM    1  N1  UNL     1      -2.357   0.746  -0.328  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.151   0.334  -0.209  1.00  0.00           C  
HETATM    3  N2  UNL     1       0.016   0.866  -0.568  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.035   0.042  -0.225  1.00  0.00           C  
HETATM    5  S1  UNL     1       2.783   0.298  -0.487  1.00  0.00           S  
HETATM    6  N3  UNL     1       0.464  -1.030   0.364  1.00  0.00           N  
HETATM    7  N4  UNL     1      -0.848  -0.848   0.370  1.00  0.00           N  
HETATM    8  H1  UNL     1      -2.659   1.626  -0.753  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.210   1.364   0.318  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.002  -1.836   0.734  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.495  -1.561   0.782  1.00  0.00           H  
CONECT    1    2    2    8
CONECT    2    3    7
CONECT    3    4    4
CONECT    4    5    6
CONECT    5    9
CONECT    6    7   10
CONECT    7   11
END
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SMILES for HMDB0245809 (3-Amino-5-mercapto-1,2,4-triazole)

SC1=NC(=N)NN1
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INCHI for HMDB0245809 (3-Amino-5-mercapto-1,2,4-triazole)

InChI=1S/C2H4N4S/c3-1-4-2(7)6-5-1/h(H4,3,4,5,6,7)
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Synonyms
ValueSource
AMT CPDHMDB
3-amino-5-mercapto-1,2,4-TriazoleMeSH
Chemical FormulaC2H4N4S
Average Molecular Weight116.14
Monoisotopic Molecular Weight116.015667319
IUPAC Name5-imino-2,5-dihydro-1H-1,2,4-triazole-3-thiol
Traditional Name5-imino-1,2-dihydro-1,2,4-triazole-3-thiol
CAS Registry NumberNot Available
SMILES
SC1=NC(=N)NN1
InChI Identifier
InChI=1S/C2H4N4S/c3-1-4-2(7)6-5-1/h(H4,3,4,5,6,7)
InChI KeyWZUUZPAYWFIBDF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triazoles. Triazoles are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTriazoles
Direct ParentTriazoles
Alternative Parents
Substituents
  • Triazoline
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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-0.75ALOGPS
logP-0.064ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)6.71ChemAxon
pKa (Strongest Basic)2.73ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area60.27 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.14 m³·mol⁻¹ChemAxon
Polarizability10.45 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]+121.9630932474
DeepCCS[M-H]-119.15930932474
DeepCCS[M-2H]-155.54130932474
DeepCCS[M+Na]+130.32230932474
AllCCS[M+H]+128.032859911
AllCCS[M+H-H2O]+123.332859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.732859911
AllCCS[M-H]-120.832859911
AllCCS[M+Na-2H]-124.232859911
AllCCS[M+HCOO]-127.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Amino-5-mercapto-1,2,4-triazoleSC1=NC(=N)NN13086.5Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazoleSC1=NC(=N)NN11846.6Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazoleSC1=NC(=N)NN12031.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Amino-5-mercapto-1,2,4-triazole,1TMS,isomer #1C[Si](C)(C)SC1=NC(=N)[NH][NH]11698.0Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TMS,isomer #1C[Si](C)(C)SC1=NC(=N)[NH][NH]11558.5Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TMS,isomer #1C[Si](C)(C)SC1=NC(=N)[NH][NH]12582.8Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TMS,isomer #2C[Si](C)(C)N=C1N=C(S)[NH][NH]11647.7Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TMS,isomer #2C[Si](C)(C)N=C1N=C(S)[NH][NH]11604.5Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TMS,isomer #2C[Si](C)(C)N=C1N=C(S)[NH][NH]12034.3Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TMS,isomer #3C[Si](C)(C)N1[NH]C(S)=NC1=N1633.9Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TMS,isomer #3C[Si](C)(C)N1[NH]C(S)=NC1=N1619.3Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TMS,isomer #3C[Si](C)(C)N1[NH]C(S)=NC1=N2184.4Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TMS,isomer #4C[Si](C)(C)N1[NH]C(=N)N=C1S1636.6Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TMS,isomer #4C[Si](C)(C)N1[NH]C(=N)N=C1S1471.6Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TMS,isomer #4C[Si](C)(C)N1[NH]C(=N)N=C1S2123.6Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #1C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)[NH][NH]11615.0Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #1C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)[NH][NH]11747.2Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #1C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)[NH][NH]12496.8Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #2C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)[NH]11653.7Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #2C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)[NH]11660.4Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #2C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)[NH]12579.8Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #3C[Si](C)(C)SC1=NC(=N)[NH]N1[Si](C)(C)C1692.1Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #3C[Si](C)(C)SC1=NC(=N)[NH]N1[Si](C)(C)C1585.4Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #3C[Si](C)(C)SC1=NC(=N)[NH]N1[Si](C)(C)C2435.1Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #4C[Si](C)(C)N=C1N=C(S)N([Si](C)(C)C)[NH]11670.4Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #4C[Si](C)(C)N=C1N=C(S)N([Si](C)(C)C)[NH]11622.1Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #4C[Si](C)(C)N=C1N=C(S)N([Si](C)(C)C)[NH]11941.5Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #5C[Si](C)(C)N=C1N=C(S)[NH]N1[Si](C)(C)C1730.3Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #5C[Si](C)(C)N=C1N=C(S)[NH]N1[Si](C)(C)C1766.1Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #5C[Si](C)(C)N=C1N=C(S)[NH]N1[Si](C)(C)C1922.4Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #6C[Si](C)(C)N1C(S)=NC(=N)N1[Si](C)(C)C1664.7Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #6C[Si](C)(C)N1C(S)=NC(=N)N1[Si](C)(C)C1631.3Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TMS,isomer #6C[Si](C)(C)N1C(S)=NC(=N)N1[Si](C)(C)C1969.3Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TMS,isomer #1C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)N([Si](C)(C)C)[NH]11753.0Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TMS,isomer #1C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)N([Si](C)(C)C)[NH]11747.6Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TMS,isomer #1C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)N([Si](C)(C)C)[NH]12257.7Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TMS,isomer #2C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)[NH]N1[Si](C)(C)C1667.4Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TMS,isomer #2C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)[NH]N1[Si](C)(C)C1778.7Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TMS,isomer #2C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)[NH]N1[Si](C)(C)C2357.2Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TMS,isomer #3C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)N1[Si](C)(C)C1757.1Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TMS,isomer #3C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)N1[Si](C)(C)C1707.9Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TMS,isomer #3C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)N1[Si](C)(C)C2304.2Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TMS,isomer #4C[Si](C)(C)N=C1N=C(S)N([Si](C)(C)C)N1[Si](C)(C)C1725.1Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TMS,isomer #4C[Si](C)(C)N=C1N=C(S)N([Si](C)(C)C)N1[Si](C)(C)C1711.7Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TMS,isomer #4C[Si](C)(C)N=C1N=C(S)N([Si](C)(C)C)N1[Si](C)(C)C1899.8Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,4TMS,isomer #1C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)N([Si](C)(C)C)N1[Si](C)(C)C1815.9Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,4TMS,isomer #1C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)N([Si](C)(C)C)N1[Si](C)(C)C1817.5Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,4TMS,isomer #1C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)N([Si](C)(C)C)N1[Si](C)(C)C2045.1Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=NC(=N)[NH][NH]11941.2Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=NC(=N)[NH][NH]11840.1Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=NC(=N)[NH][NH]12798.3Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(S)[NH][NH]11966.0Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(S)[NH][NH]11816.1Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(S)[NH][NH]12213.2Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1[NH]C(S)=NC1=N1911.3Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1[NH]C(S)=NC1=N1833.5Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1[NH]C(S)=NC1=N2233.0Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1[NH]C(=N)N=C1S1891.3Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1[NH]C(=N)N=C1S1704.2Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1[NH]C(=N)N=C1S2206.6Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)[NH][NH]12143.3Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)[NH][NH]12204.4Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)[NH][NH]12696.0Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C(C)(C)C)[NH]12138.7Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C(C)(C)C)[NH]12095.4Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C(C)(C)C)[NH]12653.4Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC1=NC(=N)[NH]N1[Si](C)(C)C(C)(C)C2192.6Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC1=NC(=N)[NH]N1[Si](C)(C)C(C)(C)C2099.0Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC1=NC(=N)[NH]N1[Si](C)(C)C(C)(C)C2584.6Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(S)N([Si](C)(C)C(C)(C)C)[NH]12126.7Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(S)N([Si](C)(C)C(C)(C)C)[NH]12034.8Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(S)N([Si](C)(C)C(C)(C)C)[NH]12150.6Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1N=C(S)[NH]N1[Si](C)(C)C(C)(C)C2187.3Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1N=C(S)[NH]N1[Si](C)(C)C(C)(C)C2178.3Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1N=C(S)[NH]N1[Si](C)(C)C(C)(C)C2112.0Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(S)=NC(=N)N1[Si](C)(C)C(C)(C)C2107.8Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(S)=NC(=N)N1[Si](C)(C)C(C)(C)C2091.9Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(S)=NC(=N)N1[Si](C)(C)C(C)(C)C2083.1Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[NH]12332.3Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[NH]12388.6Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[NH]12446.0Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)[NH]N1[Si](C)(C)C(C)(C)C2298.0Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)[NH]N1[Si](C)(C)C(C)(C)C2375.7Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)[NH]N1[Si](C)(C)C(C)(C)C2475.9Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2351.7Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2373.7Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2458.1Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(S)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2288.6Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(S)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2358.3Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(S)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2207.8Standard polar33892256
3-Amino-5-mercapto-1,2,4-triazole,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2575.6Semi standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2605.5Standard non polar33892256
3-Amino-5-mercapto-1,2,4-triazole,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2407.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-5-mercapto-1,2,4-triazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9400000000-d4c988b8bdc563d9d2242021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-5-mercapto-1,2,4-triazole 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 - 3-Amino-5-mercapto-1,2,4-triazole 10V, Positive-QTOFsplash10-014i-1900000000-b3a812ce63c6d4fd1f7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-mercapto-1,2,4-triazole 20V, Positive-QTOFsplash10-014i-3900000000-1a27093695e71202055f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-mercapto-1,2,4-triazole 40V, Positive-QTOFsplash10-0a4i-9000000000-7f531998288d5239f3aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-mercapto-1,2,4-triazole 10V, Negative-QTOFsplash10-014i-5900000000-bb469d671048bb771bb42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-mercapto-1,2,4-triazole 20V, Negative-QTOFsplash10-0a59-9000000000-aacfdead1b1858694f3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-mercapto-1,2,4-triazole 40V, Negative-QTOFsplash10-0a4i-9000000000-15bb002cf511a3fae2bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-mercapto-1,2,4-triazole 10V, Positive-QTOFsplash10-014i-1900000000-f97d88a23f3331cb29e12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-mercapto-1,2,4-triazole 20V, Positive-QTOFsplash10-014i-8900000000-d0540cea5d4209a848f52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-mercapto-1,2,4-triazole 40V, Positive-QTOFsplash10-0a4i-9000000000-6ba564c9e579ce1725462021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-mercapto-1,2,4-triazole 10V, Negative-QTOFsplash10-053r-9000000000-79376b31598a25d0e68f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-mercapto-1,2,4-triazole 20V, Negative-QTOFsplash10-053u-9000000000-117350464f8da015bcdc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-mercapto-1,2,4-triazole 40V, Negative-QTOFsplash10-0a4i-9000000000-d2aae21fa33b096be8852021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID2006054
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85545
PDB IDNot Available
ChEBI IDNot Available
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 ]