N,N-dimethyl-2-(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 264292
• 分子式: C7H12N4OS
• 平均质量: 200.26138
• 单一同位素质量: 200.07318202
• SMILES: n1(c(nnc1C)S)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)Cn1c(C)nnc1S)C
• InChI: InChI=1S/C7H12N4OS/c1-5-8-9-7(13)11(5)4-6(12)10(2)3/h4H2,1-3H3,(H,9,13)
• InChIKey: ORHLPOKMYPKCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(3-methyl-5-sulfanyl-1,2,4-triazol-4-yl)acetamide
• 别名: N,N-dimethyl-2-(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)acetamide

登记号

• MDL号: MFCD01833962
• PubChem SID: 164320202
• PubChem CID: 43311054

理论计算性质

• Acid pKa: 7.7956333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86567163
• LogD (pH = 7.4): -1.0033809
• Log P: -0.86308503
• 摩尔折射率: 53.7497 cm^3
• 极化性: 19.722366 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 260 - 262°C
• 疏水性(logP): -0.492

产品相关信息

• 纯度: 95%