3,4-dimethyl-5-{2-[(4-nitrophenyl)methylidene]hydrazin-1-yl}-4H-1,2,4-triazole hydrochloride

• ChemBase编号: 83747
• 分子式: C11H13ClN6O2
• 平均质量: 296.71292
• 单一同位素质量: 296.07885137
• SMILES: n1(c(nnc1C)N/N=C/c1ccc(cc1)[N+](=O)[O-])C.Cl
• Canonical SMILES: Cc1nnc(n1C)N/N=C/c1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C11H12N6O2.ClH/c1-8-13-15-11(16(8)2)14-12-7-9-3-5-10(6-4-9)17(18)19;/h3-7H,1-2H3,(H,14,15);1H
• InChIKey: XTYHJPARWVMKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-5-{2-[(4-nitrophenyl)methylidene]hydrazin-1-yl}-4H-1,2,4-triazole hydrochloride
• IUPAC传统名: 3,4-dimethyl-5-{2-[(4-nitrophenyl)methylidene]hydrazin-1-yl}-1,2,4-triazole hydrochloride
• 别名: 4-Nitrobenzaldehyde 1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)hydrazone hydrochloride

登记号

• MDL号: MFCD00179299
• PubChem SID: 162070864
• PubChem CID: 44118983

理论计算性质

• Acid pKa: 13.730982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5617352
• LogD (pH = 7.4): 1.6647497
• Log P: 1.692666
• 摩尔折射率: 73.6861 cm^3
• 极化性: 25.016623 Å^3
• 极化表面积: 100.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant