3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase编号: 86443
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: n1(c(n[nH]c1=S)c1ccc(cc1)C(C)(C)C)CCCOC
• Canonical SMILES: COCCCn1c(=S)[nH]nc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H23N3OS/c1-16(2,3)13-8-6-12(7-9-13)14-17-18-15(21)19(14)10-5-11-20-4/h6-9H,5,10-11H2,1-4H3,(H,18,21)
• InChIKey: MDDCKAWAWDYEQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC传统名: 5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-2H-1,2,4-triazole-3-thione
• 别名: 3-[4-(tert-butyl)phenyl]-4-(3-methoxypropyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

登记号

• CAS号: 175334-68-6
• MDL号: MFCD00052527
• PubChem SID: 162073559
• PubChem CID: 2743178

理论计算性质

• Acid pKa: 7.741135
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9636035
• LogD (pH = 7.4): 3.8174078
• Log P: 3.965902
• 摩尔折射率: 91.2985 cm^3
• 极化性: 35.063736 Å^3
• 极化表面积: 36.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%