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 Formula	C₁₃H₁₄F₂N₄OS
Molecular Weight	312.34 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	312.08563858 g/mol
Monoisotopic Mass	312.08563858 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	389
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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