5-(5-ethylthiophen-3-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 27738
• 分子式: C11H13N3S2
• 平均质量: 251.37102
• 单一同位素质量: 251.05508943
• SMILES: n1(c(c2cc(sc2)CC)nnc1S)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1csc(c1)CC
• InChI: InChI=1S/C11H13N3S2/c1-3-5-14-10(12-13-11(14)15)8-6-9(4-2)16-7-8/h3,6-7H,1,4-5H2,2H3,(H,13,15)
• InChIKey: YQUDNPYVWJPBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethylthiophen-3-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(5-ethylthiophen-3-yl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• 别名: 4-Allyl-5-(5-ethylthien-3-yl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD03423420
• PubChem SID: 160991045
• PubChem CID: 843567

理论计算性质

• Acid pKa: 8.041466
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5211036
• LogD (pH = 7.4): 3.436739
• Log P: 3.5223489
• 摩尔折射率: 82.5592 cm^3
• 极化性: 27.143396 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4
• 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