[1-(2-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methanol

• ChemBase ID: 568485
• Molecular Formular: C13H16FN3O
• Molecular Mass: 249.2840432
• Monoisotopic Mass: 249.12774037
• SMILES: n1(c(nc(n1)CC(C)C)CO)c1c(F)cccc1
• Canonical SMILES: OCc1nc(nn1c1ccccc1F)CC(C)C
• InChI: InChI=1S/C13H16FN3O/c1-9(2)7-12-15-13(8-18)17(16-12)11-6-4-3-5-10(11)14/h3-6,9,18H,7-8H2,1-2H3
• InChIKey: AEJXHUFUCDHPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methanol
• IUPAC Traditional name: [2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
• Synonyms: [1-(2-fluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.773547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7663903
• LogD (pH = 7.4): 2.7663968
• Log P: 2.766397
• Molar Refractivity: 68.354 cm^3
• Polarizability: 25.937193 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: 2.54
• LOG S: -3.19
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4