3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 741344
• Molecular Formular: C14H12F5N3
• Molecular Mass: 317.257196
• Monoisotopic Mass: 317.0951385
• SMILES: c1(nc(nn1CC(F)(F)F)C1CC1)c1c(c(ccc1F)C)F
• Canonical SMILES: Fc1ccc(c(c1c1nc(nn1CC(F)(F)F)C1CC1)F)C
• InChI: InChI=1S/C14H12F5N3/c1-7-2-5-9(15)10(11(7)16)13-20-12(8-3-4-8)21-22(13)6-14(17,18)19/h2,5,8H,3-4,6H2,1H3
• InChIKey: UKRKWWZAHZJKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.692647
• LogD (pH = 7.4): 4.6926546
• Log P: 4.6926546
• Molar Refractivity: 92.1848 cm^3
• Polarizability: 25.514067 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.87
• LOG S: -3.96
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4