3-cyclopentyl-1H-1,2,4-triazole-5-thiol

• ChemBase编号: 58279
• 分子式: C7H11N3S
• 平均质量: 169.24734
• 单一同位素质量: 169.06736837
• SMILES: n1c(n[nH]c1S)C1CCCC1
• Canonical SMILES: Sc1[nH]nc(n1)C1CCCC1
• InChI: InChI=1S/C7H11N3S/c11-7-8-6(9-10-7)5-3-1-2-4-5/h5H,1-4H2,(H2,8,9,10,11)
• InChIKey: HGDXTQPSTSDWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1H-1,2,4-triazole-5-thiol; 5-cyclopentyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-cyclopentyl-2H-1,2,4-triazole-3-thiol; 5-cyclopentyl-4H-1,2,4-triazole-3-thiol
• 别名: 3-Cyclopentyl-1H-1,2,4-triazole-5-thiol; 5-cyclopentyl-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD15146449; MFCD05245184
• PubChem SID: 162063042
• PubChem CID: 1449026

理论计算性质

• Acid pKa: 7.8663087
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4615763
• LogD (pH = 7.4): 1.339421
• Log P: 1.4637796
• 摩尔折射率: 47.754 cm^3
• 极化性: 17.737858 Å^3
• 极化表面积: 41.57 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): 1.57

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%