1-(2H-1,3-benzodioxol-5-yl)-5-[2-(4-methylbenzenesulfonyl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 485948
• Molecular Formular: C18H17N3O4S
• Molecular Mass: 371.41028
• Monoisotopic Mass: 371.09397704
• SMILES: n1(c(ncn1)CCS(=O)(=O)c1ccc(cc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)CCc1ncnn1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O4S/c1-13-2-5-15(6-3-13)26(22,23)9-8-18-19-11-20-21(18)14-4-7-16-17(10-14)25-12-24-16/h2-7,10-11H,8-9,12H2,1H3
• InChIKey: FYARCWFVXBIBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-5-[2-(4-methylbenzenesulfonyl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-5-[2-(4-methylbenzenesulfonyl)ethyl]-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-yl)-5-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.092999
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5363111
• LogD (pH = 7.4): 2.536349
• Log P: 2.5363495
• Molar Refractivity: 96.9615 cm^3
• Polarizability: 38.181828 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.72
• LOG S: -4.23
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 5