7-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thiol

• ChemBase编号: 257254
• 分子式: C12H11N5S
• 平均质量: 257.31424
• 单一同位素质量: 257.07351638
• SMILES: c12n(nc(n1C1CC1)c1ccccc1)c(nn2)S
• Canonical SMILES: Sc1nnc2n1nc(n2C1CC1)c1ccccc1
• InChI: InChI=1S/C12H11N5S/c18-12-14-13-11-16(9-6-7-9)10(15-17(11)12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,18)
• InChIKey: NEYJMYQMDBBZJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thiol
• IUPAC传统名: 7-cyclopropyl-6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thiol
• 别名: 7-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD11505384
• PubChem SID: 164313164
• PubChem CID: 39869933

理论计算性质

• Acid pKa: 7.676537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5735886
• LogD (pH = 7.4): 2.3983922
• Log P: 2.5764
• 摩尔折射率: 104.3577 cm^3
• 极化性: 27.28618 Å^3
• 极化表面积: 48.01 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): 2.534

产品相关信息

• 纯度: 95%