2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde

• ChemBase编号: 312556
• 分子式: C12H13N3O
• 平均质量: 215.25112
• 单一同位素质量: 215.10586205
• SMILES: n1cnn(c1)Cc1cc(c(cc1C)C)C=O
• Canonical SMILES: Cc1cc(C)c(cc1Cn1cncn1)C=O
• InChI: InChI=1S/C12H13N3O/c1-9-3-10(2)12(6-16)4-11(9)5-15-8-13-7-14-15/h3-4,6-8H,5H2,1-2H3
• InChIKey: BXYIAQSNCWYCCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde
• IUPAC传统名: 2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)benzaldehyde
• 别名: 2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde

登记号

• CAS号: 894365-26-5
• MDL号: MFCD07162613

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.178182
• LogD (pH = 7.4): 2.1784017
• Log P: 2.1784046
• 摩尔折射率: 75.4145 cm^3
• 极化性: 23.030338 Å^3
• 极化表面积: 47.78 Å^2