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

• ChemBase编号: 309762
• 分子式: C4H6ClN3O
• 平均质量: 147.56294
• 单一同位素质量: 147.01993951
• SMILES: n1c(n(nc1Cl)C)OC
• Canonical SMILES: Cn1nc(nc1OC)Cl
• InChI: InChI=1S/C4H6ClN3O/c1-8-4(9-2)6-3(5)7-8/h1-2H3
• InChIKey: ZTXBGXNZVCSVJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19982750

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1497153
• LogD (pH = 7.4): 1.1497153
• Log P: 1.1497153
• 摩尔折射率: 45.5706 cm^3
• 极化性: 12.705869 Å^3
• 极化表面积: 39.94 Å^2