Name: Name:Benzonitrile,4-(1H-1,2,4-triazol-1-ylmethyl)-
Brand: Angene
SKU: AG007S7C
Rating: 90 (10 reviews)

Benzonitrile,4-(1H-1,2,4-triazol-1-ylmethyl)-

CAS No.:

112809-25-3

Catalog Number:

AG007S7C

Molecular Formula:

C10H8N4

Molecular Weight:

184.1973

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Product Description

Catalog Number:

AG007S7C

Chemical Name:

Benzonitrile,4-(1H-1,2,4-triazol-1-ylmethyl)-

CAS Number:

112809-25-3

Molecular Formula:

C10H8N4

Molecular Weight:

184.1973

MDL Number:

MFCD07368016

IUPAC Name:

4-(1,2,4-triazol-1-ylmethyl)benzonitrile

InChI:

InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2

InChI Key:

HQLYWHSJALKYOV-UHFFFAOYSA-N

SMILES:

N#Cc1ccc(cc1)Cc1n[nH]cn1

EC Number:

601-203-2

Properties

Complexity:

224

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

184.075g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

184.202g/mol

Monoisotopic Mass:

184.075g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

54.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.6

Literature

Title	Journal
New aromatase inhibitors from the 3-pyridyl arylether and 1-aryl pyrrolo[2,3-c]pyridine series.	Bioorganic & medicinal chemistry letters 20120301
Synthesis and structure-activity relationship of 1- and 2-substituted-1,2,3-triazole letrozole-based analogues as aromatase inhibitors.	European journal of medicinal chemistry 20110901

Properties