Molecule ID: 3902

IUPAC Name: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile

Description: The molecule is a member of triazoles and a nitrile. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor.

SMILES: N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1

SELFIES: [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2]

InChI: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H

Molecular Properties:
- Polar Surface Area: 78.3 Ų
- LogP: 2.7