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

• ChemBase编号: 33304
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1(c(nnc1SCC(=O)NN)C(Nc1cc(ccc1)C)C)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)C(Nc1cccc(c1)C)C
• InChI: InChI=1S/C19H22N6OS/c1-13-7-6-8-15(11-13)21-14(2)18-23-24-19(27-12-17(26)22-20)25(18)16-9-4-3-5-10-16/h3-11,14,21H,12,20H2,1-2H3,(H,22,26)
• InChIKey: FCAUYPNQTOIQDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{1-[(3-methylphenyl)amino]ethyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
• IUPAC传统名: 2-[(5-{1-[(3-methylphenyl)amino]ethyl}-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
• 别名: 2-[(5-{1-[(3-Methylphenyl)amino]ethyl}-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetohydrazide

登记号

• MDL号: MFCD11696430
• PubChem SID: 160996611
• PubChem CID: 25219156

理论计算性质

• Acid pKa: 12.306096
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4623682
• LogD (pH = 7.4): 2.465554
• Log P: 2.4656
• 摩尔折射率: 122.6618 cm^3
• 极化性: 42.105633 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: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false