3-{[2-(benzenesulfonyl)ethyl]sulfanyl}-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 82666
• 分子式: C15H15Cl2N5O2S2
• 平均质量: 432.3479
• 单一同位素质量: 431.00442211
• SMILES: n1(c(nnc1SCCS(=O)(=O)c1ccccc1)Cn1c(c(Cl)nc1)Cl)C
• Canonical SMILES: Cn1c(SCCS(=O)(=O)c2ccccc2)nnc1Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C15H15Cl2N5O2S2/c1-21-12(9-22-10-18-13(16)14(22)17)19-20-15(21)25-7-8-26(23,24)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
• InChIKey: SYZHMEOPKOXJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(benzenesulfonyl)ethyl]sulfanyl}-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{[2-(benzenesulfonyl)ethyl]sulfanyl}-5-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole
• 别名: 3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-5-{[2-(phenylsulphonyl)ethyl]thio}-4H-1,2,4-triazole

登记号

• MDL号: MFCD00110998
• PubChem SID: 162069785
• PubChem CID: 2778918

理论计算性质

• Acid pKa: 19.218153
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0095673
• LogD (pH = 7.4): 2.0111036
• Log P: 2.0111234
• 摩尔折射率: 106.6202 cm^3
• 极化性: 40.701645 Å^3
• 极化表面积: 82.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true