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

• ChemBase编号: 311128
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: c1([nH]c(nn1)SCC(=O)O)c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1c1nnc([nH]1)SCC(=O)O
• InChI: InChI=1S/C13H15N3O3S/c1-2-7-19-10-6-4-3-5-9(10)12-14-13(16-15-12)20-8-11(17)18/h3-6H,2,7-8H2,1H3,(H,17,18)(H,14,15,16)
• InChIKey: YNFLBEPODGBOGL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 50616-43-8
• MDL号: MFCD20502987

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.111529745
• LogD (pH = 7.4): -1.3286076
• Log P: 2.11987
• 摩尔折射率: 88.5308 cm^3
• 极化性: 30.026678 Å^3
• 极化表面积: 88.1 Å^2