5-(2,3-dihydro-1,4-benzodioxin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 325389
• Molecular Formular: C15H16F3N3O2S
• Molecular Mass: 359.3666496
• Monoisotopic Mass: 359.09153243
• SMILES: c1(n(nc(n1)CCSC)CC(F)(F)F)C1Oc2c(OC1)cccc2
• Canonical SMILES: CSCCc1nn(c(n1)C1COc2c(O1)cccc2)CC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2S/c1-24-7-6-13-19-14(21(20-13)9-15(16,17)18)12-8-22-10-4-2-3-5-11(10)23-12/h2-5,12H,6-9H2,1H3
• InChIKey: PFZJGKMSPWXWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6055653
• LogD (pH = 7.4): 3.605575
• Log P: 3.6055753
• Molar Refractivity: 95.9335 cm^3
• Polarizability: 31.64645 Å^3
• Polar Surface Area: 49.17 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: 3.1
• LOG S: -4.47
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6