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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:59:44 UTC

Update Date

2021-09-26 22:52:57 UTC

HMDB ID

HMDB0244867

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1H-1,2,3-Triazole

Description

1H-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Triazole	HMDB
Triazoles	HMDB

Chemical Formula

C₂H₃N₃

Average Molecular Weight

69.067

Monoisotopic Molecular Weight

69.032697109

IUPAC Name

2H-1,2,3-triazole

Traditional Name

2H-1,2,3-triazole

CAS Registry Number

Not Available

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

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Triazoles

Alternative Parents

Substituents

Heteroaromatic compound
1,2,3-triazole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1,2,3-triazole (CHEBI:35565 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.53	ALOGPS
logP	-0.5	ChemAxon
logS	0.91	ALOGPS
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	0.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.57 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	18.67 m³·mol⁻¹	ChemAxon
Polarizability	5.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	120.902	30932474
DeepCCS	[M-H]-	118.258	30932474
DeepCCS	[M-2H]-	154.54	30932474
DeepCCS	[M+Na]+	129.049	30932474
AllCCS	[M+H]+	115.3	32859911
AllCCS	[M+H-H2O]+	109.9	32859911
AllCCS	[M+NH4]+	120.4	32859911
AllCCS	[M+Na]+	121.8	32859911
AllCCS	[M-H]-	115.0	32859911
AllCCS	[M+Na-2H]-	119.6	32859911
AllCCS	[M+HCOO]-	124.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1H-1,2,3-Triazole	N1N=CC=N1	2260.5	Standard polar	33892256
1H-1,2,3-Triazole	N1N=CC=N1	1011.4	Standard non polar	33892256
1H-1,2,3-Triazole	N1N=CC=N1	929.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1H-1,2,3-Triazole,1TMS,isomer #1	C[Si](C)(C)N1N=CC=N1	933.9	Semi standard non polar	33892256
1H-1,2,3-Triazole,1TMS,isomer #1	C[Si](C)(C)N1N=CC=N1	967.5	Standard non polar	33892256
1H-1,2,3-Triazole,1TMS,isomer #1	C[Si](C)(C)N1N=CC=N1	1521.7	Standard polar	33892256
1H-1,2,3-Triazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=CC=N1	1172.8	Semi standard non polar	33892256
1H-1,2,3-Triazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=CC=N1	1173.3	Standard non polar	33892256
1H-1,2,3-Triazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=CC=N1	1569.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-1,2,3-Triazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9000000000-d9c19c8d2cabdb3bcf53	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-1,2,3-Triazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-1,2,3-Triazole 45V, Positive-QTOF	splash10-00di-9000000000-f299629146d503d157ba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-1,2,3-Triazole 45V, Positive-QTOF	splash10-00di-9000000000-c50dba07bc187f17234d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-1,2,3-Triazole 10V, Positive-QTOF	splash10-00di-9000000000-a7244c1c26acb6d142c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-1,2,3-Triazole 20V, Positive-QTOF	splash10-00di-9000000000-a7244c1c26acb6d142c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-1,2,3-Triazole 40V, Positive-QTOF	splash10-006x-9000000000-80eca66b52e0b6d65202	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-1,2,3-Triazole 10V, Negative-QTOF	splash10-014i-9000000000-5b863becb28c2e35beff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-1,2,3-Triazole 20V, Negative-QTOF	splash10-014i-9000000000-5b863becb28c2e35beff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-1,2,3-Triazole 40V, Negative-QTOF	splash10-00kf-9000000000-3d9ab686c7d99ba97597	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

60839

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67516

PDB ID

Not Available

ChEBI ID

35565

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

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

MOL for HMDB0244867 (1H-1,2,3-Triazole)

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

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

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

PDB for HMDB0244867 (1H-1,2,3-Triazole)

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

SMILES for HMDB0244867 (1H-1,2,3-Triazole)

INCHI for HMDB0244867 (1H-1,2,3-Triazole)

Structure for HMDB0244867 (1H-1,2,3-Triazole)

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra