4-{[3-(trifluoromethoxy)phenyl]methyl}-4H-1,2,4-triazole

• ChemBase ID: 415451
• Molecular Formular: C10H8F3N3O
• Molecular Mass: 243.1852296
• Monoisotopic Mass: 243.06194655
• SMILES: n1(cnnc1)Cc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)Cn1cnnc1)(F)F
• InChI: InChI=1S/C10H8F3N3O/c11-10(12,13)17-9-3-1-2-8(4-9)5-16-6-14-15-7-16/h1-4,6-7H,5H2
• InChIKey: HXVYIHVFTIUWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(trifluoromethoxy)phenyl]methyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-{[3-(trifluoromethoxy)phenyl]methyl}-1,2,4-triazole
• Synonyms: 4-[3-(trifluoromethoxy)benzyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2733283
• LogD (pH = 7.4): 2.2735817
• Log P: 2.2735848
• Molar Refractivity: 51.8086 cm^3
• Polarizability: 19.596027 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.56
• LOG S: -2.31
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3