3-cyclopropyl-5-[2-(3-methoxyphenyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 684262
• Molecular Formular: C16H18F3N3O
• Molecular Mass: 325.3288296
• Monoisotopic Mass: 325.14019687
• SMILES: n1c(nn(c1CCc1cc(OC)ccc1)CC(F)(F)F)C1CC1
• Canonical SMILES: COc1cccc(c1)CCc1nc(nn1CC(F)(F)F)C1CC1
• InChI: InChI=1S/C16H18F3N3O/c1-23-13-4-2-3-11(9-13)5-8-14-20-15(12-6-7-12)21-22(14)10-16(17,18)19/h2-4,9,12H,5-8,10H2,1H3
• InChIKey: GGVMUBHQCLWIPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[2-(3-methoxyphenyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-[2-(3-methoxyphenyl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-[2-(3-methoxyphenyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0854363
• LogD (pH = 7.4): 4.085834
• Log P: 4.0858393
• Molar Refractivity: 91.836 cm^3
• Polarizability: 29.51081 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -4.16
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 7