N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase ID: 757228
• Molecular Formular: C14H16N4O3S
• Molecular Mass: 320.36684
• Monoisotopic Mass: 320.09431139
• SMILES: n1c([nH]nc1CC)SCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H16N4O3S/c1-2-12-16-14(18-17-12)22-7-13(19)15-6-9-3-4-10-11(5-9)21-8-20-10/h3-5H,2,6-8H2,1H3,(H,15,19)(H,16,17,18)
• InChIKey: UMWYRBZQDWGCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1797814
• LogD (pH = 7.4): 2.1244516
• Log P: 2.1805482
• Molar Refractivity: 83.7336 cm^3
• Polarizability: 31.779263 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -2.97
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6