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Also known as: 241479-74-3, Isavuconazole impurity 6, (2s,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile, (alphas,betar)-beta-(2,5-difluorophenyl)-beta-hydroxy-alpha-methyl-1h-1,2,4-triazole-1-butanenitrile, Schembl1656831, Dtxsid401129526
Molecular Formula
C13H12F2N4O
Molecular Weight
278.26  g/mol
InChI Key
SYSUFNUKZJVPBI-TVQRCGJNSA-N

CAS 241479-74-3
1 2D Structure

CAS 241479-74-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
2.1.2 InChI
InChI=1S/C13H12F2N4O/c1-9(5-16)13(20,6-19-8-17-7-18-19)11-4-10(14)2-3-12(11)15/h2-4,7-9,20H,6H2,1H3/t9-,13+/m0/s1
2.1.3 InChI Key
SYSUFNUKZJVPBI-TVQRCGJNSA-N
2.1.4 Canonical SMILES
CC(C#N)C(CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O
2.1.5 Isomeric SMILES
C[C@@H](C#N)[C@](CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 241479-74-3

2. Isavuconazole Impurity 6

3. (2s,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile

4. (alphas,betar)-beta-(2,5-difluorophenyl)-beta-hydroxy-alpha-methyl-1h-1,2,4-triazole-1-butanenitrile

5. Schembl1656831

6. Dtxsid401129526

7. 1286729-93-8

8. Cs-z0013

9. Mfcd28411477

10. Zinc81956485

11. Akos027250773

12. Ds-9076

13. Ac-31068

14. Cs-0012464

15. A854829

16. (2s,3r)-3-(2,5-difluoro-phenyl)-3-hydroxy-2-methyl-4-[1,2,4]triazol-1-yl-butyronitrile

17. 3-(2,5-difluoro-phenyl)-3-hydroxy-2-methyl-4-[1,2,4]triazol-1-yl-butyronitrile

18. Rel-(2r,3s)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1h-1,2,4-triazol-1-yl)butanenitrile

2.3 Create Date
2011-10-03
3 Chemical and Physical Properties
Molecular Weight 278.26 g/mol
Molecular Formula C13H12F2N4O
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass278.09791734 g/mol
Monoisotopic Mass278.09791734 g/mol
Topological Polar Surface Area74.7 Ų
Heavy Atom Count20
Formal Charge0
Complexity388
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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