5-(3,4-dimethylphenyl)-3-hydrazinyl-1,2,4-triazine

• ChemBase编号: 307421
• 分子式: C11H13N5
• 平均质量: 215.25442
• 单一同位素质量: 215.11709544
• SMILES: c1(nc(c2cc(c(cc2)C)C)cnn1)NN
• Canonical SMILES: NNc1nncc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C11H13N5/c1-7-3-4-9(5-8(7)2)10-6-13-16-11(14-10)15-12/h3-6H,12H2,1-2H3,(H,14,15,16)
• InChIKey: TYQWSOXRGLVXPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenyl)-3-hydrazinyl-1,2,4-triazine
• IUPAC传统名: 5-(3,4-dimethylphenyl)-3-hydrazinyl-1,2,4-triazine
• 别名: 5-(3,4-dimethylphenyl)-3-hydrazino-1,2,4-triazine

登记号

• CAS号: 915924-87-7
• MDL号: MFCD08691588

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1926749
• LogD (pH = 7.4): 2.2002153
• Log P: 2.2003126
• 摩尔折射率: 67.0849 cm^3
• 极化性: 24.711658 Å^3
• 极化表面积: 76.72 Å^2