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

• ChemBase ID: 494181
• Molecular Formular: C16H12F3N3O
• Molecular Mass: 319.2811896
• Monoisotopic Mass: 319.09324668
• SMILES: n1(c(nnc1)Cc1ccc(cc1)O)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Oc1ccc(cc1)Cc1nncn1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H12F3N3O/c17-16(18,19)13-3-1-2-4-14(13)22-10-20-21-15(22)9-11-5-7-12(23)8-6-11/h1-8,10,23H,9H2
• InChIKey: VSVJEUGURUTSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3073254
• LogD (pH = 7.4): 3.3061721
• Log P: 3.3076463
• Molar Refractivity: 91.3398 cm^3
• Polarizability: 29.526625 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -3.67
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3