3-Cyano-1H-1,2,4-triazole-1-acetic Acid - CAS 1247628-40-5

Name: 3-Cyano-1H-1,2,4-triazole-1-acetic Acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB005987
Product Name:	3-Cyano-1H-1,2,4-triazole-1-acetic Acid
CAS:	1247628-40-5
Synonyms:	2-(3-cyano-1,2,4-triazol-1-yl)acetic acid; 2-(3-cyano-1,2,4-triazol-1-yl)acetic acid

Technical Data

IUPAC Name:	2-(3-cyano-1,2,4-triazol-1-yl)acetic acid
Description:	3-Cyano-1H-1,2,4-triazole-1-acetic Acid (CAS# 1247628-40-5) is the derivative of 3-Cyano-1,2,4-triazole (C982185), which is a cyano substituted triazole with inhibitory effects on cathepsin K used in a study of the electrophilicity and reactivity of diverse nitrile-containing compounds and its correlation to the mechanism-of-action.
Molecular Weight:	152.11
Molecular Formula:	C5H4N4O2
Canonical SMILES:	C1=NC(=NN1CC(=O)O)C#N
InChI:	InChI=1S/C5H4N4O2/c6-1-4-7-3-9(8-4)2-5(10)11/h3H,2H2,(H,10,11)
InChI Key:	FFPPDHULQMPMJG-UHFFFAOYSA-N

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2019244049-A1	Cyanotriazole compounds and uses thereof	20180619
AU-2019291490-A1	Cyanotriazole compounds and uses thereof	20180619
BR-112020025538-A2	CYANOTRIAZOL COMPOUNDS AND USES OF THE SAME	20180619
CN-112313217-A	Cyanotriazole compounds and use thereof	20180619
EP-3810598-A1	Cyanotriazole compounds and uses thereof	20180619

Complexity:	208
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	152.03342538
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	152.03342538
Rotatable Bond Count:	2
Topological Polar Surface Area:	91.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2