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

• ChemBase编号: 240066
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: n1(c(=S)[nH]nc1COc1ccccc1)C1CCCCC1
• Canonical SMILES: S=c1[nH]nc(n1C1CCCCC1)COc1ccccc1
• InChI: InChI=1S/C15H19N3OS/c20-15-17-16-14(11-19-13-9-5-2-6-10-13)18(15)12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,17,20)
• InChIKey: TUFSOGPLRUAVHM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01442042
• PubChem SID: 164295976
• PubChem CID: 879174

理论计算性质

• Acid pKa: 7.755439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8676374
• LogD (pH = 7.4): 3.7253296
• Log P: 3.8698614
• 摩尔折射率: 83.0295 cm^3
• 极化性: 32.567364 Å^3
• 极化表面积: 36.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.981

产品相关信息

• 纯度: 95%