3-chloro-5-methyl-1-(3-phenylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 121149
• 分子式: C12H14ClN3
• 平均质量: 235.71266
• 单一同位素质量: 235.08762514
• SMILES: n1c(nn(c1C)CCCc1ccccc1)Cl
• Canonical SMILES: Clc1nn(c(n1)C)CCCc1ccccc1
• InChI: InChI=1S/C12H14ClN3/c1-10-14-12(13)15-16(10)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
• InChIKey: GMWPFUPBRDAPRI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215502
• PubChem CID: 71308063

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.203901
• LogD (pH = 7.4): 3.2039042
• Log P: 3.2039044
• 摩尔折射率: 78.0434 cm^3
• 极化性: 24.988016 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true