2-[(5-{[(4-iodo-2-methylphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanehydrazide

• ChemBase编号: 60462
• 分子式: C19H21IN6OS
• 平均质量: 508.37911
• 单一同位素质量: 508.05422832
• SMILES: c1(n(c(nn1)CNc1c(cc(cc1)I)C)c1ccccc1)SC(C(=O)NN)C
• Canonical SMILES: NNC(=O)C(Sc1nnc(n1c1ccccc1)CNc1ccc(cc1C)I)C
• InChI: InChI=1S/C19H21IN6OS/c1-12-10-14(20)8-9-16(12)22-11-17-24-25-19(28-13(2)18(27)23-21)26(17)15-6-4-3-5-7-15/h3-10,13,22H,11,21H2,1-2H3,(H,23,27)
• InChIKey: QQEDQYMPJLKKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[(4-iodo-2-methylphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanehydrazide
• IUPAC传统名: 2-[(5-{[(4-iodo-2-methylphenyl)amino]methyl}-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanehydrazide
• 别名: 2-[(5-{[(4-Iodo-2-methylphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)thio]propanohydrazide

登记号

• MDL号: MFCD19103402
• PubChem SID: 162026203
• PubChem CID: 56760752

理论计算性质

• Acid pKa: 12.234196
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4533322
• LogD (pH = 7.4): 3.4561577
• Log P: 3.4562
• 摩尔折射率: 136.0243 cm^3
• 极化性: 47.14062 Å^3
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false