4-methyl-1H-1,2,3-triazole-5-carboxylic acid - CAS 89166-02-9

Catalog:	BB039355
Product Name:	4-methyl-1H-1,2,3-triazole-5-carboxylic acid
CAS:	89166-02-9
Synonyms:	5-methyl-2H-triazole-4-carboxylic acid; 5-methyl-2H-triazole-4-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	5-methyl-2H-triazole-4-carboxylic acid
Description:	4-methyl-1H-1,2,3-triazole-5-carboxylic acid (CAS# 89166-02-9 ) is a useful research chemical.
Molecular Weight:	127.103
Molecular Formula:	C4H5N3O2
Canonical SMILES:	CC1=NNN=C1C(=O)O
InChI:	InChI=1S/C4H5N3O2/c1-2-3(4(8)9)6-7-5-2/h1H3,(H,8,9)(H,5,6,7)
InChI Key:	VCFOEWURSYAGKP-UHFFFAOYSA-N
LogP:	-0.18870

Publication Number	Title	Priority Date
US-2021323960-A1	Fused tri-cyclic compound as pde3/pde4 dual inhibitor	20180713
JP-2020525466-A	Heterocyclylmethylidene derivatives and their use as modulators of the mGluR5 receptor	20170629
US-2017247396-A1	Triazolopyridine and triazolopyrimidine inhibitors of myeloperoxidase	20140911
US-9920075-B2	Triazolopyridine and triazolopyrimidine inhibitors of myeloperoxidase	20140911
TW-I680127-B	Method for preparing crystalline organic semiconductor material	20140818

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Related Functional Groups

Triazole/Tetrazole

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[1823829-53-3]
Ethyl 2-(5-chloro-1H-1,2,4-triazol-1-yl)propanoate
[1570493-58-1]
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[483993-77-7]
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	127
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:	2
Isotope Atom Count:	0
Monoisotopic Mass:	127.038176411
Rotatable Bond Count:	1
Topological Polar Surface Area:	78.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1