1-(2,4-dimethylphenyl)-5-[2-(ethanesulfinyl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 858419
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: n1(nc(nc1CCS(=O)CC)C(C)C)c1c(cc(cc1)C)C
• Canonical SMILES: CCS(=O)CCc1nc(nn1c1ccc(cc1C)C)C(C)C
• InChI: InChI=1S/C17H25N3OS/c1-6-22(21)10-9-16-18-17(12(2)3)19-20(16)15-8-7-13(4)11-14(15)5/h7-8,11-12H,6,9-10H2,1-5H3
• InChIKey: BVZIEZFNHVQWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenyl)-5-[2-(ethanesulfinyl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,4-dimethylphenyl)-5-[2-(ethanesulfinyl)ethyl]-3-isopropyl-1,2,4-triazole
• 别名: 1-(2,4-dimethylphenyl)-5-[2-(ethylsulfinyl)ethyl]-3-isopropyl-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): 3.5024905
• LogD (pH = 7.4): 3.5025146
• Log P: 3.5025148
• 摩尔折射率: 95.5014 cm^3
• 极化性: 36.477364 Å^3
• 极化表面积: 47.78 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: 2.77
• LOG S: -3.89
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 6