N,N-dimethyl-3-[4-(3-methylphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide

• ChemBase编号: 230252
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(C)C)ccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(S)nnc1c1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H18N4O2S2/c1-12-6-4-8-14(10-12)21-16(18-19-17(21)24)13-7-5-9-15(11-13)25(22,23)20(2)3/h4-11H,1-3H3,(H,19,24)
• InChIKey: BYYHMAPQWKPWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(3-methylphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[4-(3-methylphenyl)-5-sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide
• 别名: 3-(5-Mercapto-4-m-tolyl-4H-[1,2,4]triazol-3-yl)-N,N-dimethyl-benzenesulfonamide

登记号

• MDL号: MFCD03476325
• PubChem SID: 164286162
• PubChem CID: 2346390

理论计算性质

• Acid pKa: 7.7088385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7236667
• LogD (pH = 7.4): 2.5587423
• Log P: 2.7263
• 摩尔折射率: 123.7998 cm^3
• 极化性: 40.587765 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.426

产品相关信息

• 纯度: 95%