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

• ChemBase编号: 27790
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: n1(c(c2c(occ2)C)nnc1S)CC1OCCC1
• Canonical SMILES: Sc1nnc(n1CC1CCCO1)c1ccoc1C
• InChI: InChI=1S/C12H15N3O2S/c1-8-10(4-6-16-8)11-13-14-12(18)15(11)7-9-3-2-5-17-9/h4,6,9H,2-3,5,7H2,1H3,(H,14,18)
• InChIKey: OLEAGVBFSWLDGW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03423472
• PubChem SID: 160991097
• PubChem CID: 17376775

理论计算性质

• Acid pKa: 7.691351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6759075
• LogD (pH = 7.4): 1.5075243
• Log P: 1.6786236
• 摩尔折射率: 82.6282 cm^3
• 极化性: 27.348358 Å^3
• 极化表面积: 53.08 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