4-cyclopropyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 249513
• 分子式: C10H11N3S2
• 平均质量: 237.34444
• 单一同位素质量: 237.03943937
• SMILES: n1(c(nnc1S)Cc1sccc1)C1CC1
• Canonical SMILES: Sc1nnc(n1C1CC1)Cc1cccs1
• InChI: InChI=1S/C10H11N3S2/c14-10-12-11-9(13(10)7-3-4-7)6-8-2-1-5-15-8/h1-2,5,7H,3-4,6H2,(H,12,14)
• InChIKey: YFLJIWADRKDDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thiol
• 别名: 4-cyclopropyl-5-(thien-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD06655864
• PubChem SID: 164305423
• PubChem CID: 4962442

理论计算性质

• Acid pKa: 7.7287097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2286835
• LogD (pH = 7.4): 2.0718164
• Log P: 2.2313077
• 摩尔折射率: 64.8725 cm^3
• 极化性: 24.0729 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

• 熔点: 16 - 18°C
• 疏水性(logP): 0.33

产品相关信息

• 纯度: 95%