4-cyclohexyl-5-(3-methyl-2-nitrophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 240073
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(n(c(nn1)S)C1CCCCC1)c1c([N+](=O)[O-])c(ccc1)C
• Canonical SMILES: [O-][N+](=O)c1c(C)cccc1c1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C15H18N4O2S/c1-10-6-5-9-12(13(10)19(20)21)14-16-17-15(22)18(14)11-7-3-2-4-8-11/h5-6,9,11H,2-4,7-8H2,1H3,(H,17,22)
• InChIKey: JXKBGOZBCHNBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-5-(3-methyl-2-nitrophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-cyclohexyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole-3-thiol
• 别名: 4-cyclohexyl-5-(3-methyl-2-nitrophenyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD01912737
• PubChem SID: 164295983
• PubChem CID: 4520988

理论计算性质

• Acid pKa: 7.692082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.170201
• LogD (pH = 7.4): 4.002038
• Log P: 4.1729035
• 摩尔折射率: 100.0905 cm^3
• 极化性: 33.482754 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.19

产品相关信息

• 纯度: 95%