4-phenyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 234345
• 分子式: C13H16N4S
• 平均质量: 260.35794
• 单一同位素质量: 260.10956753
• SMILES: c1(n(c(nn1)S)c1ccccc1)CN1CCCC1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C13H16N4S/c18-13-15-14-12(10-16-8-4-5-9-16)17(13)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,15,18)
• InChIKey: ADJLAQQNOXHNAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06357409
• PubChem SID: 164290255
• PubChem CID: 4992863

理论计算性质

• Acid pKa: 8.028255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.020414436
• LogD (pH = 7.4): 1.1950173
• Log P: 1.1114109
• 摩尔折射率: 87.1164 cm^3
• 极化性: 29.613901 Å^3
• 极化表面积: 33.95 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): 2.098

产品相关信息

• 纯度: 95%