1-{3-methyl-5-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase ID: 700379
• Molecular Formular: C15H17F4N3O2
• Molecular Mass: 347.3079928
• Monoisotopic Mass: 347.12568968
• SMILES: c1(n(nc(n1)C)CC(O)CC)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: CCC(Cn1nc(nc1c1ccccc1OC(C(F)F)(F)F)C)O
• InChI: InChI=1S/C15H17F4N3O2/c1-3-10(23)8-22-13(20-9(2)21-22)11-6-4-5-7-12(11)24-15(18,19)14(16)17/h4-7,10,14,23H,3,8H2,1-2H3
• InChIKey: NHQWVQLBQKDSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-methyl-5-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC Traditional name: 1-{3-methyl-5-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-1-yl}butan-2-ol
• Synonyms: 1-{3-methyl-5-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4188488
• LogD (pH = 7.4): 3.4188836
• Log P: 3.418884
• Molar Refractivity: 100.6853 cm^3
• Polarizability: 29.70577 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.36
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 7