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

• ChemBase ID: 167374
• Molecular Formular: C13H12F2N4O
• Molecular Mass: 278.2573864
• Monoisotopic Mass: 278.09791746
• SMILES: [C@H]([C@](Cn1cncn1)(c1c(cc(cc1)F)F)O)(C)C#N
• Canonical SMILES: N#C[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C
• InChI: InChI=1S/C13H12F2N4O/c1-9(5-16)13(20,6-19-8-17-7-18-19)11-3-2-10(14)4-12(11)15/h2-4,7-9,20H,6H2,1H3/t9-,13+/m0/s1
• InChIKey: ZURMGBIMFHVPNC-TVQRCGJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile
• IUPAC Traditional name: (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
• Synonyms: [R-(R*,S*)]-β-(2,4-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanenitrile; (αS,βR)-β-(2,4-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanenitrile

Database IDs

• CAS Number: 170862-36-9
• PubChem SID: 162261507
• PubChem CID: 9860445

CALCULATED PROPERTIES

• Acid pKa: 12.405002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3335977
• LogD (pH = 7.4): 1.3338209
• Log P: 1.3338282
• Molar Refractivity: 79.3708 cm^3
• Polarizability: 25.013176 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Beige Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D446030

Used in the preparation of triazole antifungal agents.