3-{2-[(2,6-dichlorophenyl)methylidene]hydrazin-1-yl}-5-ethyl-4H-1,2,4-triazol-4-amine

• ChemBase编号: 85251
• 分子式: C11H12Cl2N6
• 平均质量: 299.15918
• 单一同位素质量: 298.05004977
• SMILES: n1(c(nnc1CC)N/N=C/c1c(cccc1Cl)Cl)N
• Canonical SMILES: CCc1nnc(n1N)N/N=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C11H12Cl2N6/c1-2-10-16-18-11(19(10)14)17-15-6-7-8(12)4-3-5-9(7)13/h3-6H,2,14H2,1H3,(H,17,18)
• InChIKey: GDYXMEARTCXLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2,6-dichlorophenyl)methylidene]hydrazin-1-yl}-5-ethyl-4H-1,2,4-triazol-4-amine
• IUPAC传统名: 3-{2-[(2,6-dichlorophenyl)methylidene]hydrazin-1-yl}-5-ethyl-1,2,4-triazol-4-amine
• 别名: 2,6-dichlorobenzaldehyde 1-(4-amino-5-ethyl-4H-1,2,4-triazol-3-yl)hydrazone

登记号

• MDL号: MFCD00608673
• PubChem SID: 162072367
• PubChem CID: 5339240

理论计算性质

• Acid pKa: 11.991744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4497638
• LogD (pH = 7.4): 2.4646623
• Log P: 2.472032
• 摩尔折射率: 81.596 cm^3
• 极化性: 28.144455 Å^3
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true