3-{[1-(2H-1,3-benzodioxol-5-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 655439
• Molecular Formular: C20H17N3O4S
• Molecular Mass: 395.43168
• Monoisotopic Mass: 395.09397704
• SMILES: n1(nc(nc1CC1C=CS(=O)(=O)C1)c1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=S1(=O)C=CC(C1)Cc1nc(nn1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C20H17N3O4S/c24-28(25)9-8-14(12-28)10-19-21-20(15-4-2-1-3-5-15)22-23(19)16-6-7-17-18(11-16)27-13-26-17/h1-9,11,14H,10,12-13H2
• InChIKey: JVTWSZZGRYNXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2H-1,3-benzodioxol-5-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{[2-(2H-1,3-benzodioxol-5-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 1-(1,3-benzodioxol-5-yl)-5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-3-phenyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.397828
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8495343
• LogD (pH = 7.4): 2.8495388
• Log P: 2.849539
• Molar Refractivity: 115.2353 cm^3
• Polarizability: 41.67081 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.9
• LOG S: -3.71
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 4