1-[(3-chlorophenyl)methyl]-3-methyl-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 687624
• 分子式: C13H13ClN6
• 平均质量: 288.73552
• 单一同位素质量: 288.08902213
• SMILES: c1(n(nc(n1)C)Cc1cc(Cl)ccc1)Cn1nncc1
• Canonical SMILES: Clc1cccc(c1)Cn1nc(nc1Cn1nncc1)C
• InChI: InChI=1S/C13H13ClN6/c1-10-16-13(9-19-6-5-15-18-19)20(17-10)8-11-3-2-4-12(14)7-11/h2-7H,8-9H2,1H3
• InChIKey: KRKNHMZMSFOJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-3-methyl-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-3-methyl-5-(1,2,3-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-{[1-(3-chlorobenzyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.206655
• LogD (pH = 7.4): 2.2067783
• Log P: 2.20678
• 摩尔折射率: 99.3773 cm^3
• 极化性: 28.56354 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.67
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4