[4-(3-fluorophenyl)-4H-1,2,4-triazol-3-yl](phenyl)methanol

• ChemBase ID: 551617
• Molecular Formular: C15H12FN3O
• Molecular Mass: 269.2736832
• Monoisotopic Mass: 269.09644024
• SMILES: c1(n(c2cc(F)ccc2)cnn1)C(c1ccccc1)O
• Canonical SMILES: Fc1cccc(c1)n1cnnc1C(c1ccccc1)O
• InChI: InChI=1S/C15H12FN3O/c16-12-7-4-8-13(9-12)19-10-17-18-15(19)14(20)11-5-2-1-3-6-11/h1-10,14,20H
• InChIKey: PYCGHNLAGFDNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-fluorophenyl)-4H-1,2,4-triazol-3-yl](phenyl)methanol
• IUPAC Traditional name: [4-(3-fluorophenyl)-1,2,4-triazol-3-yl](phenyl)methanol
• Synonyms: [4-(3-fluorophenyl)-4H-1,2,4-triazol-3-yl](phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.632712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.160866
• LogD (pH = 7.4): 2.1609037
• Log P: 2.1609068
• Molar Refractivity: 84.9398 cm^3
• Polarizability: 28.232283 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -3.55
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3