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

• ChemBase编号: 276719
• 分子式: C6H11Cl2N3
• 平均质量: 196.07764
• 单一同位素质量: 195.03300273
• SMILES: n1(c(nnc1CC)CCl)C.Cl
• Canonical SMILES: CCc1nnc(n1C)CCl.Cl
• InChI: InChI=1S/C6H10ClN3.ClH/c1-3-5-8-9-6(4-7)10(5)2;/h3-4H2,1-2H3;1H
• InChIKey: GIMAPNHDUNGXKW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20233450
• PubChem SID: 164332629
• PubChem CID: 54594323

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6015855
• LogD (pH = 7.4): 0.602004
• Log P: 0.6020093
• 摩尔折射率: 42.3872 cm^3
• 极化性: 15.344707 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

• 疏水性(logP): 0.279

产品相关信息

• 纯度: 95%