3-[4-(2,6-dimethylphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide

• ChemBase编号: 230256
• 分子式: C18H20N4O2S2
• 平均质量: 388.507
• 单一同位素质量: 388.1027679
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(C)C)ccc1)c1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1n1c(S)nnc1c1cccc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C18H20N4O2S2/c1-12-7-5-8-13(2)16(12)22-17(19-20-18(22)25)14-9-6-10-15(11-14)26(23,24)21(3)4/h5-11H,1-4H3,(H,20,25)
• InChIKey: YLAWEQLYSSTQHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,6-dimethylphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 3-[4-(2,6-dimethylphenyl)-5-sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
• 别名: 3-[4-(2,6-Dimethyl-phenyl)-5-mercapto-4H-[1,2,4]triazol-3-yl]-N,N-dimethyl-benzenesulfonamide

登记号

• MDL号: MFCD03476328
• PubChem SID: 164286166
• PubChem CID: 2346393

理论计算性质

• Acid pKa: 7.75913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1911504
• LogD (pH = 7.4): 3.0412252
• Log P: 3.1935
• 摩尔折射率: 128.841 cm^3
• 极化性: 42.351498 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.925

产品相关信息

• 纯度: 95%