(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase ID: 167372
• Molecular Formular: C13H14F2N4O2
• Molecular Mass: 296.2726664
• Monoisotopic Mass: 296.10848215
• SMILES: C(=O)([C@@H]([C@](Cn1cncn1)(c1c(cc(cc1)F)F)O)C)N
• Canonical SMILES: NC(=O)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C
• InChI: InChI=1S/C13H14F2N4O2/c1-8(12(16)20)13(21,5-19-7-17-6-18-19)10-3-2-9(14)4-11(10)15/h2-4,6-8,21H,5H2,1H3,(H2,16,20)/t8-,13+/m0/s1
• InChIKey: OYZNOUGSYGBXCY-ISVAXAHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC Traditional name: (2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanamide
• Synonyms: (αR,βR)-β-(2,4-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanamide

Database IDs

• CAS Number: 219872-85-2
• PubChem SID: 162261505
• PubChem CID: 71316063

CALCULATED PROPERTIES

• Polarizability: 26.424713 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.739657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46870616
• LogD (pH = 7.4): 0.46893194
• Log P: 0.4689367
• Molar Refractivity: 82.2137 cm^3

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D446020

Used in the preparation of triazole antifungal agents.