(2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)thiobutyramide sulfate
Basic information
- CAS
1286730-01-5- Standard SMILES
C[C@@H](C(N)=S)[C@](O)(Cn1cncn1)c1cc(F)ccc1F.O=S(=O)(O)O- InChIKey
XGRIDCNJIYGKHE-USQBSZIENA-N- Molecular formula
- C13H16F2N4O5S2
- Average molar mass
- 410.4 g/mol
- Monoisotopic mass
- 410.05301829
Names & identifiers
- Preferred name
- (2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)thiobutyramide sulfate
- IUPAC
- (2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide;sulfuric acid
- English name
- Isavuconazole intermediate
- Molecular formula
- C13H16F2N4O5S2
- Molecular weight
- 410.41
Names & synonyms
1286730-01-5(2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)thiobutyramide sulfateC13H16F2N4O5S2ALM68DA2K4SCHEMBL29459745CS-M3687MFCD30738027AKOS037650659CS-15140DB-130841C13093F986437
Show more names
lsavuconazole intermediate(3S,4R,5S)-3,4,5,6-Tetrahydroxy-2-Keto-Hexanoic Acid（2R,3R)-3-(2,5-difluorophenyl)- 3-hydroxy-2-methyl-4-(1H-1,2,4- triazol-1-yl)thiobutyram sulfate
(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide;sulfuric acid(2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)thiobutyramide sulfate...(2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)thiobutyramidesulfate1H-1,2,4-Triazole-1-butanethioamide, beta-(2,5-difluorophenyl)-beta-hydroxy-alpha-methyl-, (alphaR,betaR)-, sulfate3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanethioamide sulfate, (2R,3R)-
Database identifiers
- CAS
1286730-01-5
Properties
Computed structural properties
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 470
Physicochemical properties
- InChI
- InChI=1/C13H14F2N4OS.H2O4S/c1-8(12(16)21)13(20,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15;1-5(2,3)4/h2-4,6-8,20H,5H2,1H3,(H2,16,21);(H2,1,2,3,4)/t8-,13+;/s3
- InChIKey
- XGRIDCNJIYGKHE-USQBSZIENA-N
- SMILES
- S(O)(O)(=O)=O.[C@](C1C=C(F)C=CC=1F)(O)([C@@H](C)C(=S)N)CN1N=CN=C1 |&1:5,15,r|
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Compound notes
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