4-{[4-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}phenol

• ChemBase ID: 687902
• Molecular Formular: C15H12FN3O
• Molecular Mass: 269.2736832
• Monoisotopic Mass: 269.09644024
• SMILES: n1(c(nnc1)Cc1ccc(cc1)O)c1c(F)cccc1
• Canonical SMILES: Oc1ccc(cc1)Cc1nncn1c1ccccc1F
• InChI: InChI=1S/C15H12FN3O/c16-13-3-1-2-4-14(13)19-10-17-18-15(19)9-11-5-7-12(20)8-6-11/h1-8,10,20H,9H2
• InChIKey: OLFNSWSDZZXDGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}phenol
• IUPAC Traditional name: 4-{[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl}phenol
• Synonyms: 4-{[4-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5721898
• LogD (pH = 7.4): 2.571025
• Log P: 2.5724998
• Molar Refractivity: 85.5825 cm^3
• Polarizability: 28.151167 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: 2.67
• LOG S: -2.87
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3