1-(3-chlorophenyl)-3-cyclopropyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 817311
• 分子式: C15H15ClN6S
• 平均质量: 346.8378
• 单一同位素质量: 346.07674319
• SMILES: n1(nc(nc1CSc1n(cnn1)C)C1CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1nc(nc1CSc1nncn1C)C1CC1
• InChI: InChI=1S/C15H15ClN6S/c1-21-9-17-19-15(21)23-8-13-18-14(10-5-6-10)20-22(13)12-4-2-3-11(16)7-12/h2-4,7,9-10H,5-6,8H2,1H3
• InChIKey: GYXRTOWAVSXPRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9775379
• LogD (pH = 7.4): 2.9776754
• Log P: 2.977677
• 摩尔折射率: 94.8093 cm^3
• 极化性: 35.327965 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.58
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5