Molecule ID: 5494421

IUPAC Name: 4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile

Description: The molecule is a triazole that is benzonitrile substituted by a (1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. It has a role as an epitope. It is a member of triazoles, an organofluorine compound and a secondary alcohol. It derives from a benzonitrile.

SMILES: N#Cc1ccc([C@@H]([C@H](O)Cc2ccc(F)cc2)n2cncn2)cc1

SELFIES: [N][#C][C][=C][C][=C][Branch2][Ring1][O][C@@H1][Branch1][P][C@H1][Branch1][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1]

InChI: InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 74.7 Ų
- LogP: 2.8