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

• ChemBase编号: 27958
• 分子式: C13H15N3OS
• 平均质量: 261.3427
• 单一同位素质量: 261.09358312
• SMILES: n1(c(nnc1COc1ccc(cc1)C)S)CC=C
• Canonical SMILES: C=CCn1c(COc2ccc(cc2)C)nnc1S
• InChI: InChI=1S/C13H15N3OS/c1-3-8-16-12(14-15-13(16)18)9-17-11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3,(H,15,18)
• InChIKey: KHPSHDLGIFLKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4-methylphenoxymethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• 别名: 5-(4-methylphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol; 4-Allyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

登记号

• CAS号: 669709-47-1
• MDL号: MFCD04058003
• PubChem SID: 160991265
• PubChem CID: 956145

理论计算性质

• Acid pKa: 7.6656556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7772326
• LogD (pH = 7.4): 2.600631
• Log P: 2.780097
• 摩尔折射率: 76.2155 cm^3
• 极化性: 28.485952 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.854

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%