4-[(1R,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile

• ChemBase ID: 798690
• Molecular Formular: C18H15FN4O
• Molecular Mass: 322.3363032
• Monoisotopic Mass: 322.12298934
• SMILES: c1(ccc(cc1)[C@H]([C@@H](Cc1ccc(cc1)F)O)n1ncnc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)[C@@H](n1cncn1)[C@@H](Cc1ccc(cc1)F)O
• 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
• InChIKey: SLJZVZKQYSKYNV-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile
• IUPAC Traditional name: 4-[(1R,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
• Synonyms: 4-((1r,2r)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl)benzonitrile

Database IDs

• CAS Number: 160146-16-7

CALCULATED PROPERTIES

• Acid pKa: 14.220395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8802269
• LogD (pH = 7.4): 2.8804214
• Log P: 2.880424
• Molar Refractivity: 99.6864 cm^3
• Polarizability: 32.924484 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%