3-cyclopropyl-1-(2,2,2-trifluoroethyl)-5-(2,4,5-trimethoxyphenyl)-1H-1,2,4-triazole

• ChemBase ID: 476725
• Molecular Formular: C16H18F3N3O3
• Molecular Mass: 357.3276296
• Monoisotopic Mass: 357.13002611
• SMILES: c1(nc(nn1CC(F)(F)F)C1CC1)c1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1c1nc(nn1CC(F)(F)F)C1CC1)OC
• InChI: InChI=1S/C16H18F3N3O3/c1-23-11-7-13(25-3)12(24-2)6-10(11)15-20-14(9-4-5-9)21-22(15)8-16(17,18)19/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: HZPOPRRELZXDCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3106308
• LogD (pH = 7.4): 3.3106537
• Log P: 3.3106542
• Molar Refractivity: 106.1004 cm^3
• Polarizability: 31.77024 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.01
• LOG S: -4.38
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 7