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2D Structure
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

1 2D Structure

2D Structure

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