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

• ChemBase编号: 413006
• 分子式: C11H18N6S
• 平均质量: 266.36582
• 单一同位素质量: 266.13136561
• SMILES: n1c([nH]nc1CC)SCc1ncnn1CCCC
• Canonical SMILES: CCCCn1ncnc1CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C11H18N6S/c1-3-5-6-17-10(12-8-13-17)7-18-11-14-9(4-2)15-16-11/h8H,3-7H2,1-2H3,(H,14,15,16)
• InChIKey: UHIGFPRUAQVLIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.254906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.57111
• LogD (pH = 7.4): 2.5168436
• Log P: 2.5719202
• 摩尔折射率: 86.4413 cm^3
• 极化性: 27.598974 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.84
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7