1-(4-hydroxy-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}phenyl)ethan-1-one

• ChemBase编号: 232717
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: n1(c(nnc1)SCc1cc(C(=O)C)ccc1O)C
• Canonical SMILES: Oc1ccc(cc1CSc1nncn1C)C(=O)C
• InChI: InChI=1S/C12H13N3O2S/c1-8(16)9-3-4-11(17)10(5-9)6-18-12-14-13-7-15(12)2/h3-5,7,17H,6H2,1-2H3
• InChIKey: UROPAQUXBBRWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-3-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}phenyl)ethanone
• 别名: 1-(4-hydroxy-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}phenyl)ethanone

登记号

• MDL号: MFCD04624833
• PubChem SID: 164288627
• PubChem CID: 2402620

理论计算性质

• Acid pKa: 7.5294104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3011041
• LogD (pH = 7.4): 1.0663329
• Log P: 1.3052447
• 摩尔折射率: 73.4034 cm^3
• 极化性: 26.889166 Å^3
• 极化表面积: 68.01 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): 0.429

产品相关信息

• 纯度: 95%