3-cyclopentyl-5-[(oxolan-2-ylmethoxy)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 318923
• Molecular Formular: C15H22F3N3O2
• Molecular Mass: 333.3492896
• Monoisotopic Mass: 333.16641162
• SMILES: n1c(nn(c1COCC1OCCC1)CC(F)(F)F)C1CCCC1
• Canonical SMILES: FC(Cn1nc(nc1COCC1CCCO1)C1CCCC1)(F)F
• InChI: InChI=1S/C15H22F3N3O2/c16-15(17,18)10-21-13(9-22-8-12-6-3-7-23-12)19-14(20-21)11-4-1-2-5-11/h11-12H,1-10H2
• InChIKey: GSTOIQDNBNHHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-5-[(oxolan-2-ylmethoxy)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopentyl-5-[(oxolan-2-ylmethoxy)methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 3-cyclopentyl-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9831815
• LogD (pH = 7.4): 2.9831934
• Log P: 2.9831936
• Molar Refractivity: 89.96 cm^3
• Polarizability: 29.385483 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.46
• LOG S: -3.73
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 7