4-amino-3-(5-bromopyridin-3-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase编号: 276784
• 分子式: C7H6BrN5S
• 平均质量: 272.12504
• 单一同位素质量: 270.95272822
• SMILES: n1(c(n[nH]c1=S)c1cc(Br)cnc1)N
• Canonical SMILES: Brc1cncc(c1)c1n[nH]c(=S)n1N
• InChI: InChI=1S/C7H6BrN5S/c8-5-1-4(2-10-3-5)6-11-12-7(14)13(6)9/h1-3H,9H2,(H,12,14)
• InChIKey: CLWVHWVEKZNDJA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11202841
• PubChem SID: 164332694
• PubChem CID: 29070753

理论计算性质

• Acid pKa: 7.499208
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4324222
• LogD (pH = 7.4): 1.2096986
• Log P: 1.4387901
• 摩尔折射率: 61.777 cm^3
• 极化性: 23.098366 Å^3
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.525

产品相关信息

• 纯度: 95%