{4-[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}methanol

• ChemBase ID: 663626
• Molecular Formular: C16H18F3N3O2
• Molecular Mass: 341.3282296
• Monoisotopic Mass: 341.13511149
• SMILES: n1c(n(nc1C1CCOCC1)CC(F)(F)F)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1nc(nn1CC(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C16H18F3N3O2/c17-16(18,19)10-22-15(13-3-1-11(9-23)2-4-13)20-14(21-22)12-5-7-24-8-6-12/h1-4,12,23H,5-10H2
• InChIKey: TXFNJXQEKXMFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}methanol
• IUPAC Traditional name: {4-[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl}methanol
• Synonyms: {4-[3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.923285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7270849
• LogD (pH = 7.4): 2.7271292
• Log P: 2.7271297
• Molar Refractivity: 104.8782 cm^3
• Polarizability: 30.974178 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.49
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 5