N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(methylsulfanyl)acetamide

• ChemBase编号: 319131
• 分子式: C9H16N4OS
• 平均质量: 228.31454
• 单一同位素质量: 228.10448215
• SMILES: c1(n(cnn1)CC)CN(C(=O)CSC)C
• Canonical SMILES: CSCC(=O)N(Cc1nncn1CC)C
• InChI: InChI=1S/C9H16N4OS/c1-4-13-7-10-11-8(13)5-12(2)9(14)6-15-3/h7H,4-6H2,1-3H3
• InChIKey: CRLZCKVHNKLBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(methylsulfanyl)acetamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(methylthio)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67027813
• LogD (pH = 7.4): -0.6701611
• Log P: -0.67015964
• 摩尔折射率: 63.4954 cm^3
• 极化性: 23.375391 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.18
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5