2-(1-Tetrazolyl)benzonitrile - CAS 449758-25-2

Catalog:	BB025741
Product Name:	2-(1-Tetrazolyl)benzonitrile
CAS:	449758-25-2
Synonyms:	2-(1-tetrazolyl)benzonitrile; 2-(tetrazol-1-yl)benzonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-(tetrazol-1-yl)benzonitrile
Description:	2-(1-Tetrazolyl)benzonitrile (CAS# 449758-25-2 ) is a useful research chemical.
Molecular Weight:	171.16
Molecular Formula:	C8H5N5
Canonical SMILES:	C1=CC=C(C(=C1)C#N)N2C=NN=N2
InChI:	InChI=1S/C8H5N5/c9-5-7-3-1-2-4-8(7)13-6-10-11-12-13/h1-4,6H
InChI Key:	DPNMYFLWCVGHAG-UHFFFAOYSA-N
LogP:	0.53398

Publication Number	Title	Priority Date
AU-2005317886-A1	1,6 - substituted (3R,6R) -3- (2,3-dihydro-1H-inden-2-yl)-2,5-piperazinedione derivatives as oxytocin receptor antagonists for the treatment of pre-term labour, dysmenorrhea and endometriosis	20041223
CA-2591827-A1	1,6 - substituted (3r,6r) -3- (2,3-dihydro-1h-inden-2-yl)-2,5-piperazinedione derivatives as oxytocin receptor antagonists for the treatment of pre-term labour, dysmenorrhea and endometriosis	20041223
EP-1831183-A1	1,6-substituted (3r,6r)-3-(2,3-dihydro-1h-inden-2-yl)-2,5-piperazinedione derivatives as oxytocin receptor antagonists for the treatment of pre-term labour, dysmenorrhea and endometriosis	20041223
JP-2008525408-A	1,6-Substituted (3R, 6R) -3- (2,3-dihydro-1H-inden-2-yl) -2 as an oxytocin receptor antagonist for the treatment of preterm birth, dysmenorrhea and endometriosis , 5-Piperazinedione derivatives	20041223
KR-20070090210-A	1,6-substituted (3R, 6R) -3- (2,3-dihydro-1H-inden-2-yl) -2 as an oxytocin receptor antagonist for the treatment of childbirth, dysmenorrhea and endometriosis before the due date , 5-piperazindione derivative	20041223

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Complexity:	220
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	171.05449518
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	171.05449518
Rotatable Bond Count:	1
Topological Polar Surface Area:	67.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8