1-butyl-3-(2-methyl-1,3-thiazol-4-yl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 596211
• 分子式: C12H18N4S2
• 平均质量: 282.42812
• 单一同位素质量: 282.0972886
• SMILES: c1(nc(n(n1)CCCC)CSC)c1nc(sc1)C
• Canonical SMILES: CSCc1nc(nn1CCCC)c1csc(n1)C
• InChI: InChI=1S/C12H18N4S2/c1-4-5-6-16-11(8-17-3)14-12(15-16)10-7-18-9(2)13-10/h7H,4-6,8H2,1-3H3
• InChIKey: APCZZKLRFMEEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-(2-methyl-1,3-thiazol-4-yl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-3-(2-methyl-1,3-thiazol-4-yl)-5-[(methylsulfanyl)methyl]-1,2,4-triazole
• 别名: 1-butyl-3-(2-methyl-1,3-thiazol-4-yl)-5-[(methylthio)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.230707
• LogD (pH = 7.4): 3.2307475
• Log P: 3.230748
• 摩尔折射率: 99.6182 cm^3
• 极化性: 30.121042 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.79
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6