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

• ChemBase编号: 530474
• 分子式: C11H18N6S
• 平均质量: 266.36582
• 单一同位素质量: 266.13136561
• SMILES: n1(c(nc(n1)C)CSc1n(cnn1)C)C(C)(C)C
• Canonical SMILES: Cc1nn(c(n1)CSc1nncn1C)C(C)(C)C
• InChI: InChI=1S/C11H18N6S/c1-8-13-9(17(15-8)11(2,3)4)6-18-10-14-12-7-16(10)5/h7H,6H2,1-5H3
• InChIKey: WMQSEYUPHOVPIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-methyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-methyl-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazole
• 别名: 1-tert-butyl-3-methyl-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): 0.9617662
• LogD (pH = 7.4): 0.961933
• Log P: 0.9619351
• 摩尔折射率: 86.9526 cm^3
• 极化性: 27.531778 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: 1.22
• LOG S: -2.19
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4