ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

• ChemBase编号: 244289
• 分子式: C12H13N3O3
• 平均质量: 247.24992
• 单一同位素质量: 247.09569129
• SMILES: n1c(n[nH]c1C(c1ccccc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc([nH]n1)C(c1ccccc1)O
• InChI: InChI=1S/C12H13N3O3/c1-2-18-12(17)11-13-10(14-15-11)9(16)8-6-4-3-5-7-8/h3-7,9,16H,2H2,1H3,(H,13,14,15)
• InChIKey: VNEPAABHYGJRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
• IUPAC传统名: ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
• 别名: ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

登记号

• MDL号: MFCD19141573
• PubChem SID: 164300199
• PubChem CID: 55184919

理论计算性质

• Acid pKa: 6.3733892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5943916
• LogD (pH = 7.4): 0.6952624
• Log P: 1.6473148
• 摩尔折射率: 65.8551 cm^3
• 极化性: 24.62803 Å^3
• 极化表面积: 88.1 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

• 熔点: 49 - 51°C
• 疏水性(logP): 0.286

产品相关信息

• 纯度: 95%