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Showing metabocard for 1H-1,2,3-Triazole (HMDB0244867)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:59:44 UTC
Update Date2021-09-26 22:52:57 UTC
HMDB IDHMDB0244867
Secondary Accession NumbersNone
Metabolite Identification
Common Name1H-1,2,3-Triazole
Description1H-1,2,3-Triazole, also known as triazole, 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 a significant number of articles have been published on 1H-1,2,3-Triazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-1,2,3-triazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-1,2,3-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 HMDB0244867 (1H-1,2,3-Triazole)


  Mrv1652309112100002D          

  5  5  0  0  0  0            999 V2000
    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
    0.9803   -0.1553    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 C   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
M  END
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3D MOL for HMDB0244867 (1H-1,2,3-Triazole)

HMDB0244867
     RDKit          3D
1H-1,2,3-Triazole
  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.7297    0.7091   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503   -0.6587    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -1.0666    0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -0.0112   -0.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    1.0760   -0.1524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    1.3416   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -1.2978    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -0.0924   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
M  END
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3D SDF for HMDB0244867 (1H-1,2,3-Triazole)


  Mrv1652309112100002D          

  5  5  0  0  0  0            999 V2000
    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
    0.9803   -0.1553    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 C   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
M  END
> <DATABASE_ID>
HMDB0244867

> <DATABASE_NAME>
hmdb

> <SMILES>
N1N=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)

> <INCHI_KEY>
QWENRTYMTSOGBR-UHFFFAOYSA-N

> <FORMULA>
C2H3N3

> <MOLECULAR_WEIGHT>
69.067

> <EXACT_MASS>
69.032697109

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.902720345018913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H-1,2,3-triazole

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.4982703126666666

> <ALOGPS_LOGS>
0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.090951186084006

> <JCHEM_PKA_STRONGEST_BASIC>
0.3120084865234265

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
18.673999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244867 (1H-1,2,3-Triazole)

HMDB0244867
     RDKit          3D
1H-1,2,3-Triazole
  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.7297    0.7091   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503   -0.6587    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -1.0666    0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -0.0112   -0.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    1.0760   -0.1524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    1.3416   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -1.2978    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -0.0924   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
M  END
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PDB for HMDB0244867 (1H-1,2,3-Triazole)

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       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END
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3D PDB for HMDB0244867 (1H-1,2,3-Triazole)

COMPND    HMDB0244867
HETATM    1  C1  UNL     1      -0.730   0.709  -0.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.750  -0.659   0.117  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.530  -1.067   0.089  1.00  0.00           N  
HETATM    4  N2  UNL     1       1.292  -0.011  -0.073  1.00  0.00           N  
HETATM    5  N3  UNL     1       0.554   1.076  -0.152  1.00  0.00           N  
HETATM    6  H1  UNL     1      -1.607   1.342  -0.057  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.640  -1.298   0.240  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.351  -0.092  -0.126  1.00  0.00           H  
CONECT    1    2    5    5    6
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    8
END
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SMILES for HMDB0244867 (1H-1,2,3-Triazole)

N1N=CC=N1
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INCHI for HMDB0244867 (1H-1,2,3-Triazole)

InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
TriazoleHMDB
TriazolesHMDB
Chemical FormulaC2H3N3
Average Molecular Weight69.067
Monoisotopic Molecular Weight69.032697109
IUPAC Name2H-1,2,3-triazole
Traditional Name2H-1,2,3-triazole
CAS Registry NumberNot Available
SMILES
N1N=CC=N1
InChI Identifier
InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
InChI KeyQWENRTYMTSOGBR-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
  • Heteroaromatic compound
  • 1,2,3-triazole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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-0.53ALOGPS
logP-0.5ChemAxon
logS0.91ALOGPS
pKa (Strongest Acidic)9.09ChemAxon
pKa (Strongest Basic)0.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.57 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity18.67 m³·mol⁻¹ChemAxon
Polarizability5.9 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]+120.90230932474
DeepCCS[M-H]-118.25830932474
DeepCCS[M-2H]-154.5430932474
DeepCCS[M+Na]+129.04930932474
AllCCS[M+H]+115.332859911
AllCCS[M+H-H2O]+109.932859911
AllCCS[M+NH4]+120.432859911
AllCCS[M+Na]+121.832859911
AllCCS[M-H]-115.032859911
AllCCS[M+Na-2H]-119.632859911
AllCCS[M+HCOO]-124.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.7008 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.83 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid604.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid372.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid112.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid284.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid120.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid271.8 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 Acid289.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)568.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid590.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid46.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid713.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid237.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid322.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate638.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA353.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water274.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1H-1,2,3-TriazoleN1N=CC=N12260.5Standard polar33892256
1H-1,2,3-TriazoleN1N=CC=N11011.4Standard non polar33892256
1H-1,2,3-TriazoleN1N=CC=N1929.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1H-1,2,3-Triazole,1TMS,isomer #1C[Si](C)(C)N1N=CC=N1933.9Semi standard non polar33892256
1H-1,2,3-Triazole,1TMS,isomer #1C[Si](C)(C)N1N=CC=N1967.5Standard non polar33892256
1H-1,2,3-Triazole,1TMS,isomer #1C[Si](C)(C)N1N=CC=N11521.7Standard polar33892256
1H-1,2,3-Triazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=CC=N11172.8Semi standard non polar33892256
1H-1,2,3-Triazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=CC=N11173.3Standard non polar33892256
1H-1,2,3-Triazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=CC=N11569.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1H-1,2,3-Triazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-d9c19c8d2cabdb3bcf532021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-1,2,3-Triazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-1,2,3-Triazole 45V, Positive-QTOFsplash10-00di-9000000000-f299629146d503d157ba2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-1,2,3-Triazole 45V, Positive-QTOFsplash10-00di-9000000000-c50dba07bc187f17234d2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,3-Triazole 10V, Positive-QTOFsplash10-00di-9000000000-a7244c1c26acb6d142c82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,3-Triazole 20V, Positive-QTOFsplash10-00di-9000000000-a7244c1c26acb6d142c82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,3-Triazole 40V, Positive-QTOFsplash10-006x-9000000000-80eca66b52e0b6d652022021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,3-Triazole 10V, Negative-QTOFsplash10-014i-9000000000-5b863becb28c2e35beff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,3-Triazole 20V, Negative-QTOFsplash10-014i-9000000000-5b863becb28c2e35beff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,3-Triazole 40V, Negative-QTOFsplash10-00kf-9000000000-3d9ab686c7d99ba975972021-10-12Wishart 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 ID60839
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67516
PDB IDNot Available
ChEBI ID35565
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 ]