5-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 711822
• Molecular Formular: C14H14F3N3O3
• Molecular Mass: 329.2744696
• Monoisotopic Mass: 329.09872598
• SMILES: n1(c(nc(n1)CCOC)c1cc2c(OCO2)cc1)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)c1ccc2c(c1)OCO2)CC(F)(F)F
• InChI: InChI=1S/C14H14F3N3O3/c1-21-5-4-12-18-13(20(19-12)7-14(15,16)17)9-2-3-10-11(6-9)23-8-22-10/h2-3,6H,4-5,7-8H2,1H3
• InChIKey: NVAYPLQRGJVWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8319721
• LogD (pH = 7.4): 2.832018
• Log P: 2.8320186
• Molar Refractivity: 96.2313 cm^3
• Polarizability: 28.162745 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.56
• LOG S: -3.79
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 6