4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde

• ChemBase编号: 306576
• 分子式: C11H11N3O2
• 平均质量: 217.22394
• 单一同位素质量: 217.08512661
• SMILES: n1cnn(c1)Cc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)C=O
• InChI: InChI=1S/C11H11N3O2/c1-16-11-3-2-9(6-15)4-10(11)5-14-8-12-7-13-14/h2-4,6-8H,5H2,1H3
• InChIKey: FODIKHACWIKOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde
• IUPAC传统名: 4-methoxy-3-(1,2,4-triazol-1-ylmethyl)benzaldehyde
• 别名: 4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde

登记号

• MDL号: MFCD09971147

理论计算性质

• LogD (pH = 5.5): 0.99366826
• LogD (pH = 7.4): 0.9938876
• Log P: 0.9938904
• 摩尔折射率: 71.7953 cm^3
• 极化性: 22.0415 Å^3
• 极化表面积: 57.01 Å^2
• 质子受体: 4
• 质子供体: 0