5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 27729
• 分子式: C12H15N3OS2
• 平均质量: 281.397
• 单一同位素质量: 281.06565412
• SMILES: n1(c(c2cc(sc2)C)nnc1S)CC1OCCC1
• Canonical SMILES: Cc1scc(c1)c1nnc(n1CC1CCCO1)S
• InChI: InChI=1S/C12H15N3OS2/c1-8-5-9(7-18-8)11-13-14-12(17)15(11)6-10-3-2-4-16-10/h5,7,10H,2-4,6H2,1H3,(H,14,17)
• InChIKey: VLJDEQSRCMFLSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thiol
• 别名: 5-(5-Methylthien-3-yl)-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD03075076
• PubChem SID: 160991036
• PubChem CID: 4377510

理论计算性质

• Acid pKa: 7.949223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7635896
• LogD (pH = 7.4): 2.661686
• Log P: 2.7651193
• 摩尔折射率: 87.1272 cm^3
• 极化性: 29.127832 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false