1-methyl-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole

• ChemBase ID: 408201
• Molecular Formular: C12H12F3N3O
• Molecular Mass: 271.2383896
• Monoisotopic Mass: 271.09324668
• SMILES: c1(ncnn1C)COC(C(F)(F)F)c1ccccc1
• Canonical SMILES: Cn1ncnc1COC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C12H12F3N3O/c1-18-10(16-8-17-18)7-19-11(12(13,14)15)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3
• InChIKey: FQVIEKAALNAIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-methyl-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1,2,4-triazole
• Synonyms: 1-methyl-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4028401
• LogD (pH = 7.4): 2.4028654
• Log P: 2.402866
• Molar Refractivity: 74.7625 cm^3
• Polarizability: 23.190304 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -3.57
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5