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

• ChemBase编号: 233316
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: n1(c(nnc1SCC(=O)O)c1c(C)cccc1)CC
• Canonical SMILES: CCn1c(SCC(=O)O)nnc1c1ccccc1C
• InChI: InChI=1S/C13H15N3O2S/c1-3-16-12(10-7-5-4-6-9(10)2)14-15-13(16)19-8-11(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
• InChIKey: FUJOXKPOSMNFOS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03429376
• PubChem SID: 164289226
• PubChem CID: 860284

理论计算性质

• Acid pKa: 4.0713773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.049269
• LogD (pH = 7.4): -0.6256818
• Log P: 2.4921165
• 摩尔折射率: 87.4815 cm^3
• 极化性: 29.170156 Å^3
• 极化表面积: 68.01 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): 1.608

产品相关信息

• 纯度: 95%