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

• ChemBase ID: 581498
• Molecular Formular: C12H12F3N3O
• Molecular Mass: 271.2383896
• Monoisotopic Mass: 271.09324668
• SMILES: n1(c(nnc1)CCCO)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCCc1nncn1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H12F3N3O/c13-12(14,15)9-3-1-4-10(7-9)18-8-16-17-11(18)5-2-6-19/h1,3-4,7-8,19H,2,5-6H2
• InChIKey: SENHINMLMOAVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.958056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4848381
• LogD (pH = 7.4): 1.485292
• Log P: 1.4852978
• Molar Refractivity: 75.7936 cm^3
• Polarizability: 23.73652 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -2.67
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4