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

• ChemBase编号: 373624
• 分子式: C12H18N6S
• 平均质量: 278.37652
• 单一同位素质量: 278.13136561
• SMILES: n1(c(nnc1)SCc1n(ncn1)C1CCCCC1)C
• Canonical SMILES: Cn1cnnc1SCc1ncnn1C1CCCCC1
• InChI: InChI=1S/C12H18N6S/c1-17-9-14-16-12(17)19-7-11-13-8-15-18(11)10-5-3-2-4-6-10/h8-10H,2-7H2,1H3
• InChIKey: DECMFTMQUQTIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazole
• 别名: 1-cyclohexyl-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): 1.4572043
• LogD (pH = 7.4): 1.4573817
• Log P: 1.457384
• 摩尔折射率: 89.5368 cm^3
• 极化性: 28.724722 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: 1.79
• LOG S: -2.76
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4