3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole

• ChemBase ID: 314015
• Molecular Formular: C11H8F3N3O2
• Molecular Mass: 271.1953296
• Monoisotopic Mass: 271.05686117
• SMILES: c1(nc(n[nH]1)c1cc2c(OCCO2)cc1)C(F)(F)F
• Canonical SMILES: FC(c1[nH]nc(n1)c1ccc2c(c1)OCCO2)(F)F
• InChI: InChI=1S/C11H8F3N3O2/c12-11(13,14)10-15-9(16-17-10)6-1-2-7-8(5-6)19-4-3-18-7/h1-2,5H,3-4H2,(H,15,16,17)
• InChIKey: PFYDPGQGPPNYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.956787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6854417
• LogD (pH = 7.4): 2.1556754
• Log P: 2.699927
• Molar Refractivity: 70.7389 cm^3
• Polarizability: 22.129004 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -3.65
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2