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

• ChemBase编号: 27964
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: n1(c(nnc1COc1cc(cc(c1)C)C)S)CC=C
• Canonical SMILES: C=CCn1c(COc2cc(C)cc(c2)C)nnc1S
• InChI: InChI=1S/C14H17N3OS/c1-4-5-17-13(15-16-14(17)19)9-18-12-7-10(2)6-11(3)8-12/h4,6-8H,1,5,9H2,2-3H3,(H,16,19)
• InChIKey: CFZKYSQSJFABLU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 667413-38-9
• MDL号: MFCD04054603
• PubChem SID: 160991271
• PubChem CID: 3865339

理论计算性质

• Acid pKa: 7.8755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2917416
• LogD (pH = 7.4): 3.1735854
• Log P: 3.2935183
• 摩尔折射率: 81.2567 cm^3
• 极化性: 30.251131 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false