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

• ChemBase编号: 234148
• 分子式: C17H13Cl2N3O2S
• 平均质量: 394.27502
• 单一同位素质量: 393.01055303
• SMILES: n1(c(nnc1SCC(=O)O)c1c(cc(cc1)Cl)Cl)c1c(C)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1C)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H13Cl2N3O2S/c1-10-4-2-3-5-14(10)22-16(12-7-6-11(18)8-13(12)19)20-21-17(22)25-9-15(23)24/h2-8H,9H2,1H3,(H,23,24)
• InChIKey: JMWQOUALXHSUTM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05263758
• PubChem SID: 164290058
• PubChem CID: 3863655

理论计算性质

• Acid pKa: 3.9641867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8784897
• LogD (pH = 7.4): 1.1834737
• Log P: 4.4244
• 摩尔折射率: 122.4394 cm^3
• 极化性: 39.60962 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.441

产品相关信息

• 纯度: 95%