(2R,3S)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile
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Basic information
- CAS
2069200-13-9- Standard SMILES
C[C@H](C#N)[C@@](O)(Cn1cncn1)c1cc(F)ccc1F- InChIKey
SYSUFNUKZJVPBI-RNCFNFMXSA-N- Molecular formula
- C13H12F2N4O
- Average molar mass
- 278.26 g/mol
Names & identifiers
- Preferred name
- (2R,3S)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile
- IUPAC
- (2R,3S)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
- English name
- Isavuconazole Impurity 1
- Molecular formula
- C13H12F2N4O
- Molecular weight
- 278.26
Names & synonyms
(2R,3S)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile1286729-93-82069200-13-9Isavuconazole Impurity 64C13H12F2N4OIsavuconazole Impurity 1C13121F8245191H-1,2,4-Triazole-1-butanenitrile,|A-(2,5-difluorophenyl)-|A-hydroxy-|A-methyl-,(|AR,|AS)-rel-Efluconazole Impurity 57Essaconazole impurity 211H-1,2,4-Triazole-1-butanenitrile, β-(2,5-difluorophenyl)-β-hydroxy-α-methyl-, (αR,βS)-
Show more names
(2R,3S)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrileQ: What is (2R,3S)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile Q: What is the CAS Number of (2R,3S)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile
Database identifiers
- CAS
2069200-13-9
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 74.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 388
Physicochemical properties
- Boiling point
- 522.5 · 522.5±60.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 10.95 · 10.95±0.29(Predicted)
Related reactions
0 records
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Compound notes
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