Methyl 1,2,3-Triazole-4-carboxylate - CAS 4967-77-5

Catalog:	BB026783
Product Name:	Methyl 1,2,3-Triazole-4-carboxylate
CAS:	4967-77-5
Synonyms:	2H-triazole-4-carboxylic acid methyl ester; methyl 2H-triazole-4-carboxylate

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Computed Properties

IUPAC Name:	methyl 2H-triazole-4-carboxylate
Description:	Methyl 1,2,3-Triazole-4-carboxylate (CAS# 4967-77-5) is a useful research chemical.
Molecular Weight:	127.10
Molecular Formula:	C4H5N3O2
Canonical SMILES:	COC(=O)C1=NNN=C1
InChI:	InChI=1S/C4H5N3O2/c1-9-4(8)3-2-5-7-6-3/h2H,1H3,(H,5,6,7)
InChI Key:	FZXQUCUWEZQIHL-UHFFFAOYSA-N
Boiling Point:	279.3 °C at 760 mmHg
Density:	1.38 g/cm³
MDL:	MFCD12912989
LogP:	-0.40870

Publication Number	Title	Priority Date
WO-2021134004-A1	Cyclic compounds and methods of using same	20191227
EP-3822265-A1	Substituted hydantoinamides as adamts7 antagonists	20191115
WO-2021094434-A1	Substituted hydantoinamides as adamts7 antagonists	20191115
WO-2020252393-A1	Compositions and methods for the treatment of human immunodeficiency virus	20190613
WO-2020208222-A1	Pyridine rings containing derivatives as malt1 inhibitors	20190411

PMID	Publication Date	Title	Journal
21581909	20090114	Methyl 1H-1,2,3-triazole-4-carboxyl-ate	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	116
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	127.038176411
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	127.038176411
Rotatable Bond Count:	2
Topological Polar Surface Area:	67.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2