3-cyclopentyl-5-(2-methanesulfonylethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 490181
• Molecular Formular: C12H18F3N3O2S
• Molecular Mass: 325.3504296
• Monoisotopic Mass: 325.10718249
• SMILES: n1c(nn(c1CCS(=O)(=O)C)CC(F)(F)F)C1CCCC1
• Canonical SMILES: FC(Cn1nc(nc1CCS(=O)(=O)C)C1CCCC1)(F)F
• InChI: InChI=1S/C12H18F3N3O2S/c1-21(19,20)7-6-10-16-11(9-4-2-3-5-9)17-18(10)8-12(13,14)15/h9H,2-8H2,1H3
• InChIKey: ITGRDLLCHAIGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7480532
• LogD (pH = 7.4): 1.7480992
• Log P: 1.7480998
• Molar Refractivity: 83.8422 cm^3
• Polarizability: 27.477114 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -2.91
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 6