ethyl 2-(4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate

• ChemBase编号: 250222
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: n1(c(nnc1S)CC(=O)OCC)C1CCCCC1
• Canonical SMILES: CCOC(=O)Cc1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C12H19N3O2S/c1-2-17-11(16)8-10-13-14-12(18)15(10)9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,14,18)
• InChIKey: FFWGQDVNCMFKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-cyclohexyl-5-sulfanyl-1,2,4-triazol-3-yl)acetate
• 别名: ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate

登记号

• MDL号: MFCD07339559
• PubChem SID: 164306132
• PubChem CID: 7130816

理论计算性质

• Acid pKa: 7.832178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2107399
• LogD (pH = 7.4): 2.0820804
• Log P: 2.212723
• 摩尔折射率: 72.9255 cm^3
• 极化性: 27.734669 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.982

产品相关信息

• 纯度: 95%