4-amino-3-[4-(diethylamino)phenyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase编号: 246530
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: n1(c(n[nH]c1=S)c1ccc(N(CC)CC)cc1)N
• Canonical SMILES: CCN(c1ccc(cc1)c1n[nH]c(=S)n1N)CC
• InChI: InChI=1S/C12H17N5S/c1-3-16(4-2)10-7-5-9(6-8-10)11-14-15-12(18)17(11)13/h5-8H,3-4,13H2,1-2H3,(H,15,18)
• InChIKey: PZHLLMMEVFBHQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-3-[4-(diethylamino)phenyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC传统名: 4-amino-5-[4-(diethylamino)phenyl]-2H-1,2,4-triazole-3-thione
• 别名: 4-amino-5-[4-(diethylamino)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione

登记号

• MDL号: MFCD06375922
• PubChem SID: 164302440
• PubChem CID: 2463099

理论计算性质

• Acid pKa: 7.507079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.632292
• LogD (pH = 7.4): 2.4820917
• Log P: 2.7093697
• 摩尔折射率: 80.2369 cm^3
• 极化性: 29.645773 Å^3
• 极化表面积: 56.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.298

产品相关信息

• 纯度: 95%