2-[1-(2H-1,3-benzodioxol-5-yl)-5-[2-(methylsulfanyl)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 527902
• Molecular Formular: C15H13N5O3S2
• Molecular Mass: 375.42542
• Monoisotopic Mass: 375.0459813
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(OCO2)cc1)c1nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)c1nc(nn1c1ccc2c(c1)OCO2)CC(=O)N
• InChI: InChI=1S/C15H13N5O3S2/c1-24-15-17-9(6-25-15)14-18-13(5-12(16)21)19-20(14)8-2-3-10-11(4-8)23-7-22-10/h2-4,6H,5,7H2,1H3,(H2,16,21)
• InChIKey: ZPAAAUFATHTUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2H-1,3-benzodioxol-5-yl)-5-[2-(methylsulfanyl)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2H-1,3-benzodioxol-5-yl)-5-[2-(methylsulfanyl)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-{1-(1,3-benzodioxol-5-yl)-5-[2-(methylthio)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888934
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9324105
• LogD (pH = 7.4): 2.932412
• Log P: 2.932412
• Molar Refractivity: 104.3216 cm^3
• Polarizability: 36.917667 Å^3
• Polar Surface Area: 105.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -3.77
• Polar Surface Area: 105.15 Å^2
• Rotatable Bonds: 5