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

• ChemBase ID: 167373
• Molecular Formular: C13H14F2N4OS
• Molecular Mass: 312.3382664
• Monoisotopic Mass: 312.08563853
• SMILES: C(=S)([C@@H]([C@](Cn1cncn1)(c1c(cc(cc1)F)F)O)C)N
• Canonical SMILES: NC(=S)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C
• InChI: InChI=1S/C13H14F2N4OS/c1-8(12(16)21)13(20,5-19-7-17-6-18-19)10-3-2-9(14)4-11(10)15/h2-4,6-8,20H,5H2,1H3,(H2,16,21)/t8-,13+/m0/s1
• InChIKey: LZFBOQOMPIKJBI-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)butanethioamide
• IUPAC Traditional name: (2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide
• Synonyms: [R-(R*,R*)]-β-(2,4-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanethioamide; (2R,3R)-3-(2,4-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)thiobutyramide; (αR,βR)-β-(2,4-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanethioamide

Database IDs

• CAS Number: 170863-34-0
• PubChem SID: 162261506
• PubChem CID: 10686541

CALCULATED PROPERTIES

• Acid pKa: 12.116632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3584784
• LogD (pH = 7.4): 1.3587105
• Log P: 1.3588063
• Molar Refractivity: 90.2046 cm^3
• Polarizability: 29.65022 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-Wihte Foam

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D446025

Used in the preparation of triazole antifungal agents.