ethyl 2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

• ChemBase编号: 86736
• 分子式: C12H12Cl2N4O2S
• 平均质量: 347.22028
• 单一同位素质量: 346.005802
• SMILES: n1(c(nnc1SCC(=O)OCC)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: CCOC(=O)CSc1nnc(n1C)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C12H12Cl2N4O2S/c1-3-20-10(19)6-21-12-17-16-11(18(12)2)7-4-8(13)15-9(14)5-7/h4-5H,3,6H2,1-2H3
• InChIKey: JOLMLGFTFRVDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
• IUPAC传统名: ethyl 2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}acetate
• 别名: Ethyl 2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetate

登记号

• MDL号: MFCD00833056
• PubChem SID: 162073852
• PubChem CID: 2800081

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5553222
• LogD (pH = 7.4): 2.5553598
• Log P: 2.5553603
• 摩尔折射率: 96.7847 cm^3
• 极化性: 32.5916 Å^3
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful