4-(2-methylprop-2-en-1-yl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 240059
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)CC(=C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(n1CC(=C)C)S
• InChI: InChI=1S/C15H19N3O3S/c1-9(2)8-18-14(16-17-15(18)22)10-6-11(19-3)13(21-5)12(7-10)20-4/h6-7H,1,8H2,2-5H3,(H,17,22)
• InChIKey: DAMAJUGBLXHCME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylprop-2-en-1-yl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(2-methylprop-2-en-1-yl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-thiol
• 别名: 4-(2-methylprop-2-en-1-yl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD02669448
• PubChem SID: 164295969
• PubChem CID: 4652117

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4194033
• LogD (pH = 7.4): 2.2675643
• Log P: 2.421825
• 摩尔折射率: 99.5447 cm^3
• 极化性: 34.282513 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.7462597

分子性质

理化性质

• 疏水性(logP): 2.657

产品相关信息

• 纯度: 95%