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

• ChemBase ID: 491251
• Molecular Formular: C13H14N6OS2
• Molecular Mass: 334.41986
• Monoisotopic Mass: 334.0670511
• SMILES: n1c([nH]nc1C)SCC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C13H14N6OS2/c1-8-14-13(16-15-8)21-7-12(20)19(2)6-9-3-4-10-11(5-9)18-22-17-10/h3-5H,6-7H2,1-2H3,(H,14,15,16)
• InChIKey: QTKYHVTZGMIXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2114773
• LogD (pH = 7.4): 2.1631167
• Log P: 2.2121456
• Molar Refractivity: 88.7189 cm^3
• Polarizability: 33.74929 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -2.81
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5