1-(4-fluorophenyl)-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 722091
• 分子式: C12H11FN6S
• 平均质量: 290.3193432
• 单一同位素质量: 290.0749936
• SMILES: n1c([nH]nc1C)SCc1n(ncn1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncnc1CSc1[nH]nc(n1)C
• InChI: InChI=1S/C12H11FN6S/c1-8-16-12(18-17-8)20-6-11-14-7-15-19(11)10-4-2-9(13)3-5-10/h2-5,7H,6H2,1H3,(H,16,17,18)
• InChIKey: NJYVFNSVLMLZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-5-{[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.317197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4575858
• LogD (pH = 7.4): 2.4101317
• Log P: 2.4582646
• 摩尔折射率: 77.6155 cm^3
• 极化性: 28.417444 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.12
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4