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

• ChemBase编号: 268846
• 分子式: C7H11Cl2N3
• 平均质量: 208.08834
• 单一同位素质量: 207.03300273
• SMILES: n1(c(nnc1CCl)C1CC1)C.Cl
• Canonical SMILES: ClCc1nnc(n1C)C1CC1.Cl
• InChI: InChI=1S/C7H10ClN3.ClH/c1-11-6(4-8)9-10-7(11)5-2-3-5;/h5H,2-4H2,1H3;1H
• InChIKey: DEUOKWTVVPIMBR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16817444
• PubChem SID: 164324756
• PubChem CID: 50988486

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6809626
• LogD (pH = 7.4): 0.68126583
• Log P: 0.6812697
• 摩尔折射率: 45.1595 cm^3
• 极化性: 16.460419 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: 159 - 161°C
• 疏水性(logP): 0.194

产品相关信息

• 纯度: 95%