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

• ChemBase编号: 28075
• 分子式: C16H15N3S2
• 平均质量: 313.4404
• 单一同位素质量: 313.0707395
• SMILES: c1(c2n(c(nn2)S)CC=C)c(c(sc1)C)c1ccccc1
• Canonical SMILES: C=CCn1c(S)nnc1c1csc(c1c1ccccc1)C
• InChI: InChI=1S/C16H15N3S2/c1-3-9-19-15(17-18-16(19)20)13-10-21-11(2)14(13)12-7-5-4-6-8-12/h3-8,10H,1,9H2,2H3,(H,18,20)
• InChIKey: OPYPBMIYEQSDDE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04968925
• PubChem SID: 160991382
• PubChem CID: 25219039

理论计算性质

• Acid pKa: 8.22724
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7241855
• LogD (pH = 7.4): 4.667156
• Log P: 4.7250056
• 摩尔折射率: 103.1714 cm^3
• 极化性: 36.289585 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