4-methyl-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase编号: 239655
• 分子式: C10H11N3OS
• 平均质量: 221.27884
• 单一同位素质量: 221.06228299
• SMILES: n1(c(=S)[nH]nc1COc1ccccc1)C
• Canonical SMILES: Cn1c(COc2ccccc2)n[nH]c1=S
• InChI: InChI=1S/C10H11N3OS/c1-13-9(11-12-10(13)15)7-14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15)
• InChIKey: ILRFPLXLFVASAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC传统名: 4-methyl-5-(phenoxymethyl)-2H-1,2,4-triazole-3-thione
• 别名: 4-methyl-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

登记号

• MDL号: MFCD00099441
• PubChem SID: 164295565
• PubChem CID: 772811

理论计算性质

• Acid pKa: 7.769571
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0684378
• LogD (pH = 7.4): 1.9298896
• Log P: 2.0705907
• 摩尔折射率: 62.0153 cm^3
• 极化性: 24.083311 Å^3
• 极化表面积: 36.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.05

产品相关信息

• 纯度: 95%