4-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 231640
• 分子式: C15H19N3S2
• 平均质量: 305.46146
• 单一同位素质量: 305.10203962
• SMILES: n1(c(nnc1S)c1sccc1)C(C1C2CC(C1)CC2)C
• Canonical SMILES: Sc1nnc(n1C(C1CC2CC1CC2)C)c1cccs1
• InChI: InChI=1S/C15H19N3S2/c1-9(12-8-10-4-5-11(12)7-10)18-14(16-17-15(18)19)13-3-2-6-20-13/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,19)
• InChIKey: KRZVVHTVRHOLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
• 别名: 4-(1-Bicyclo[2.2.1]hept-2-yl-ethyl)-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD08273534
• PubChem SID: 164287550
• PubChem CID: 3781156

理论计算性质

• Acid pKa: 8.031172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.89273
• LogD (pH = 7.4): 3.8065245
• Log P: 3.8939776
• 摩尔折射率: 96.4581 cm^3
• 极化性: 33.30425 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.458

产品相关信息

• 纯度: 95%