4-(4-bromophenyl)-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase编号: 251843
• 分子式: C13H9BrN4S
• 平均质量: 333.20636
• 单一同位素质量: 331.97312931
• SMILES: n1(c(n[nH]c1=S)c1ccncc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1c(=S)[nH]nc1c1ccncc1
• InChI: InChI=1S/C13H9BrN4S/c14-10-1-3-11(4-2-10)18-12(16-17-13(18)19)9-5-7-15-8-6-9/h1-8H,(H,17,19)
• InChIKey: ZXIKEBHLRTYJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-bromophenyl)-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC传统名: 4-(4-bromophenyl)-5-(pyridin-4-yl)-2H-1,2,4-triazole-3-thione
• 别名: 4-(4-bromophenyl)-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

登记号

• MDL号: MFCD00834195
• PubChem SID: 164307753
• PubChem CID: 917341

理论计算性质

• Acid pKa: 7.2111726
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6081932
• LogD (pH = 7.4): 3.258966
• Log P: 3.6169002
• 摩尔折射率: 81.9672 cm^3
• 极化性: 31.11693 Å^3
• 极化表面积: 40.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.946

产品相关信息

• 纯度: 95%