3-chloro-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 309271
• 分子式: C3H4ClN3O
• 平均质量: 133.53636
• 单一同位素质量: 133.00428944
• SMILES: [nH]1c(=O)n(nc1Cl)C
• Canonical SMILES: Cn1nc([nH]c1=O)Cl
• InChI: InChI=1S/C3H4ClN3O/c1-7-3(8)5-2(4)6-7/h1H3,(H,5,6,8)
• InChIKey: JQGIWFHUNHSWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-chloro-2-methyl-4H-1,2,4-triazol-3-one
• 别名: 5-chloro-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

登记号

• CAS号: 22354-86-5
• MDL号: MFCD20502808

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.51904064
• LogD (pH = 7.4): -0.33185783
• Log P: 0.6705444
• 摩尔折射率: 28.7753 cm^3
• 极化性: 10.673372 Å^3
• 极化表面积: 44.7 Å^2