3-(chloromethyl)-4-ethyl-5-methyl-4H-1,2,4-triazole hydrochloride

• ChemBase编号: 239355
• 分子式: C6H11Cl2N3
• 平均质量: 196.07764
• 单一同位素质量: 195.03300273
• SMILES: n1(c(nnc1C)CCl)CC.Cl
• Canonical SMILES: ClCc1nnc(n1CC)C.Cl
• InChI: InChI=1S/C6H10ClN3.ClH/c1-3-10-5(2)8-9-6(10)4-7;/h3-4H2,1-2H3;1H
• InChIKey: ITVRQYNFDDAJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(chloromethyl)-4-ethyl-5-methyl-4H-1,2,4-triazole hydrochloride
• IUPAC传统名: 3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole hydrochloride
• 别名: 3-(chloromethyl)-4-ethyl-5-methyl-4H-1,2,4-triazole hydrochloride

登记号

• MDL号: MFCD22378726
• PubChem SID: 164295265
• PubChem CID: 71756395

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.25777483
• LogD (pH = 7.4): 0.25827503
• Log P: 0.2582814
• 摩尔折射率: 42.5089 cm^3
• 极化性: 15.344872 Å^3
• 极化表面积: 30.71 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: 142 - 144°C
• 疏水性(logP): 0.279

产品相关信息

• 纯度: 95%