5-[2-methyl-5-(morpholine-4-sulfonyl)phenyl]-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230340
• 分子式: C19H20N4O3S2
• 平均质量: 416.5171
• 单一同位素质量: 416.09768252
• SMILES: c1(n(c(nn1)S)c1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
• Canonical SMILES: Cc1ccc(cc1c1nnc(n1c1ccccc1)S)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C19H20N4O3S2/c1-14-7-8-16(28(24,25)22-9-11-26-12-10-22)13-17(14)18-20-21-19(27)23(18)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,21,27)
• InChIKey: JLHJTKOPNATISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-5-(morpholine-4-sulfonyl)phenyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-[2-methyl-5-(morpholine-4-sulfonyl)phenyl]-4-phenyl-1,2,4-triazole-3-thiol
• 别名: 5-[2-Methyl-5-(morpholine-4-sulfonyl)-phenyl]-4-phenyl-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03651674
• PubChem SID: 164286250
• PubChem CID: 2363782

理论计算性质

• 极化性: 44.238796 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.620412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.380481
• LogD (pH = 7.4): 2.1863186
• Log P: 2.3837
• 摩尔折射率: 132.8743 cm^3

分子性质

理化性质

• 熔点: 98 - 100°C
• 疏水性(logP): 3.072

产品相关信息

• 纯度: 95%