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1-(3-hydroxypropyl)-1H-1,2,3-benzotriazole-5-carbonitrile

1-(3-hydroxypropyl)-1H-1,2,3-benzotriazole-5-carbonitrile - CAS 1435049-21-0

Catalog:	BB009615
Product Name:	1-(3-hydroxypropyl)-1H-1,2,3-benzotriazole-5-carbonitrile
CAS:	1435049-21-0
Synonyms:	1-(3-hydroxypropyl)-5-benzotriazolecarbonitrile; 1-(3-hydroxypropyl)benzotriazole-5-carbonitrile

Technical Data

Patents

Computed Properties

IUPAC Name:	1-(3-hydroxypropyl)benzotriazole-5-carbonitrile
Description:	1-(3-hydroxypropyl)-1H-1,2,3-benzotriazole-5-carbonitrile (CAS# 1435049-21-0 ) is a useful research chemical.
Molecular Weight:	202.217
Molecular Formula:	C10H10N4O
Canonical SMILES:	C1=CC2=C(C=C1C#N)N=NN2CCCO
InChI:	InChI=1S/C10H10N4O/c11-7-8-2-3-10-9(6-8)12-13-14(10)4-1-5-15/h2-3,6,15H,1,4-5H2
InChI Key:	FOKUTEQCTCEWDD-UHFFFAOYSA-N
LogP:	0.68538

Publication Number	Title	Priority Date
WO-2020244452-A1	HETEROCYCLIC DERIVATIVE HAVING Î²2 RECEPTOR AGITATION AND M RECEPTOR ANTAGONISTIC ACTIVITY AND MEDICAL USE THEREOF	20190606
CN-107074833-A	With Î²2The Benzocyclodirivative of receptor agonism and M3 receptor antagonist activities and its in purposes pharmaceutically	20150721
EP-3375781-A1	Benzo ring derivative with b2 receptor agonist and m3 receptor antagonist activities and use thereof in medicine	20150721
TW-201708211-A	Benzocyclo derivative having Î² 2 receptor agonism and M3 receptor antagonistic activity and its use in medicine	20150721
TW-I665197-B	Benzocyclic derivative with Î²2 receptor agonism and M3 receptor antagonistic activity and its use in medicine	20150721

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Complexity:	261
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	202.08546096
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	202.08546096
Rotatable Bond Count:	3
Topological Polar Surface Area:	74.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6