Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52240
Common Name:	Amitrole
Systematic Name:	1H-1,2,4-triazol-5-amine
RefMet Name:	Amitrole
Synonyms:	[PubChem Synonyms]
Exact Mass:	84.0436 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C2H4N4
InChIKey:	KLSJWNVTNUYHDU-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Triazoles [C0000099]
ClassyFire direct parent:	Triazoles [C0000099]
MoNA MS spectra:	View MS spectra
SMILES:	c1nc(N)n[nH]1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1639
CHEBI ID:	40036
HMDB ID:	HMDB0245804
KEGG ID:	C11261
MetaCyc ID:	CPD0-1491
EPA CompTox DB:	DTXCID9076
Plant Metabolite Hub(Pmhub):	MS000007774

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y