2-{[4-(2,5-dimethylphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 234139
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: n1(c(nnc1C)SCC(=O)O)c1c(ccc(c1)C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cc(C)ccc1C)C
• InChI: InChI=1S/C13H15N3O2S/c1-8-4-5-9(2)11(6-8)16-10(3)14-15-13(16)19-7-12(17)18/h4-6H,7H2,1-3H3,(H,17,18)
• InChIKey: JISXRZQDBCWCDA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05263770
• PubChem SID: 164290049
• PubChem CID: 3478468

理论计算性质

• Acid pKa: 4.085628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50436157
• LogD (pH = 7.4): -1.223507
• Log P: 1.8408195
• 摩尔折射率: 87.2101 cm^3
• 极化性: 29.097645 Å^3
• 极化表面积: 68.01 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): 1.935

产品相关信息

• 纯度: 95%