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Also known as: 368421-58-3, (2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1h-1,2,4-triazol-1-yl)thiobutyramide, (2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide, 1286729-96-1, Mfcd28404611, Schembl1660790
Molecular Formula
C13H14F2N4OS
Molecular Weight
312.34  g/mol
InChI Key
UWVOPVUWKIHGRF-ISVAXAHUSA-N

CAS 368421-58-3
1 2D Structure

CAS 368421-58-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide
2.1.2 InChI
InChI=1S/C13H14F2N4OS/c1-8(12(16)21)13(20,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15/h2-4,6-8,20H,5H2,1H3,(H2,16,21)/t8-,13+/m0/s1
2.1.3 InChI Key
UWVOPVUWKIHGRF-ISVAXAHUSA-N
2.1.4 Canonical SMILES
CC(C(=S)N)C(CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O
2.1.5 Isomeric SMILES
C[C@@H](C(=S)N)[C@](CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 368421-58-3

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

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

4. 1286729-96-1

5. Mfcd28404611

6. Schembl1660790

7. Dtxsid301127991

8. Amy30640

9. Cs-m3468

10. Zinc79106234

11. Akos027327319

12. Ac-31069

13. Ds-11355

14. D78288

15. A854830

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

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

18. (alphar,betar)-beta-(2,5-difluorophenyl)-beta-hydroxy-alpha-methyl-1h-1,2,4-triazole-1-butanethioamide

19. Rel-(

20. Ar,

21. Ar)-

22. A-(2,5-difluorophenyl)-

23. A-hydroxy-

24. A-methyl-1h-1,2,4-triazole-1-butanethioamide

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 312.34 g/mol
Molecular Formula C13H14F2N4OS
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass312.08563858 g/mol
Monoisotopic Mass312.08563858 g/mol
Topological Polar Surface Area109 Ų
Heavy Atom Count21
Formal Charge0
Complexity389
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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