3-chloro-5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 124199
• 分子式: C9H6ClF2N3
• 平均质量: 229.6138464
• 单一同位素质量: 229.02183133
• SMILES: n1c(n[nH]c1Cc1cc(cc(c1)F)F)Cl
• Canonical SMILES: Fc1cc(cc(c1)F)Cc1[nH]nc(n1)Cl
• InChI: InChI=1S/C9H6ClF2N3/c10-9-13-8(14-15-9)3-5-1-6(11)4-7(12)2-5/h1-2,4H,3H2,(H,13,14,15)
• InChIKey: DRIXAADMOUTEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-chloro-5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazole
• 别名: 3-chloro-5-(3,5-difluorobenzyl)-1H-1,2,4-triazole

登记号

• PubChem SID: 162218552
• PubChem CID: 49651990

理论计算性质

• Acid pKa: 8.696418
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.741998
• LogD (pH = 7.4): 2.721395
• Log P: 2.742269
• 摩尔折射率: 54.0135 cm^3
• 极化性: 19.17887 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true