3-chloro-1-ethyl-5-methoxy-1H-1,2,4-triazole

• ChemBase编号: 309739
• 分子式: C5H8ClN3O
• 平均质量: 161.58952
• 单一同位素质量: 161.03558957
• SMILES: n1c(n(nc1Cl)CC)OC
• Canonical SMILES: COc1nc(nn1CC)Cl
• InChI: InChI=1S/C5H8ClN3O/c1-3-9-5(10-2)7-4(6)8-9/h3H2,1-2H3
• InChIKey: VELPBSAKABINMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-1-ethyl-5-methoxy-1H-1,2,4-triazole
• IUPAC传统名: 3-chloro-1-ethyl-5-methoxy-1,2,4-triazole
• 别名: 3-chloro-1-ethyl-5-methoxy-1H-1,2,4-triazole

登记号

• MDL号: MFCD19982739

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5065233
• LogD (pH = 7.4): 1.5065233
• Log P: 1.5065233
• 摩尔折射率: 50.3192 cm^3
• 极化性: 14.515703 Å^3
• 极化表面积: 39.94 Å^2