5-methyl-1-(4H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase编号: 253377
• 分子式: C6H6N6O2
• 平均质量: 194.15084
• 单一同位素质量: 194.05522346
• SMILES: n1(nc(nc1C)C(=O)O)c1[nH]cnn1
• Canonical SMILES: OC(=O)c1nn(c(n1)C)c1nnc[nH]1
• InChI: InChI=1S/C6H6N6O2/c1-3-9-4(5(13)14)11-12(3)6-7-2-8-10-6/h2H,1H3,(H,13,14)(H,7,8,10)
• InChIKey: DNXSSJRFCOMKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-1-(4H-1,2,4-triazol-3-yl)-1,2,4-triazole-3-carboxylic acid
• 别名: 5-methyl-4'H-1,3'-bi-1,2,4-triazole-3-carboxylic acid

登记号

• MDL号: MFCD09040479
• PubChem SID: 164309287
• PubChem CID: 16227792

理论计算性质

• Acid pKa: 3.0571954
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4427652
• LogD (pH = 7.4): -4.3281612
• Log P: -1.3859298
• 摩尔折射率: 47.5959 cm^3
• 极化性: 16.170174 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 225 - 227°C
• 疏水性(logP): -0.555

产品相关信息

• 纯度: 95%