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Also known as: 127000-90-2, 124627-86-7, (2r,3s)-2-(2,4-difluorophenyl)-3-methyl-2-[(1h-1,2,4-triazole-1-yl)methyl]oxirane, 132563-77-0, D1jo8189w7, 1-[(2r,3s)-2-(2,4-difluoro-phenyl)-3-methyl-oxiranylmethyl]-1h-[1,2,4]triazole
Molecular Formula
C12H11F2N3O
Molecular Weight
251.23  g/mol
InChI Key
QANJLSHZDUOBBP-QPUJVOFHSA-N
FDA UNII
D1JO8189W7

CAS 127000-90-2
1 2D Structure

CAS 127000-90-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
2.1.2 InChI
InChI=1S/C12H11F2N3O/c1-8-12(18-8,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14/h2-4,6-8H,5H2,1H3/t8-,12+/m0/s1
2.1.3 InChI Key
QANJLSHZDUOBBP-QPUJVOFHSA-N
2.1.4 Canonical SMILES
CC1C(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)F)F
2.1.5 Isomeric SMILES
C[C@H]1[C@](O1)(CN2C=NC=N2)C3=C(C=C(C=C3)F)F
2.2 Other Identifiers
2.2.1 UNII
D1JO8189W7
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 127000-90-2

2. 124627-86-7

3. (2r,3s)-2-(2,4-difluorophenyl)-3-methyl-2-[(1h-1,2,4-triazole-1-yl)methyl]oxirane

4. 132563-77-0

5. D1jo8189w7

6. 1-[(2r,3s)-2-(2,4-difluoro-phenyl)-3-methyl-oxiranylmethyl]-1h-[1,2,4]triazole

7. 1-[[(2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole

8. 1-{[(2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl}-1h-1,2,4-triazole

9. 1h-1,2,4-triazole, 1-[[(2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiranyl]methyl]-

10. 1. 1-(((2r, 3s)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl) Methyl)-1h-1,2,4-triazole

11. 1-((2-(2,4-difluorophenyl)-3-methyloxiran-2-yl)methyl)-1h-1,2,4-triazole, (2r-cis)-

12. 1h-1,2,4-triazole, 1-(((2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiranyl)methyl)-

13. 1h-1,2,4-triazole, 1-((2-(2,4-difluorophenyl)-3-methyloxiranyl)methyl)-, (2r-cis)-

14. Rel-1-(((2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl)methyl)-1h-1,2,4-triazole

15. Mfcd09833867

16. 1-(((2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiranyl)methyl)-1h-1,2,4-triazole

17. 1-[[(2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiranyl]methyl]-1h-1,2,4-triazole

18. Schembl300482

19. Unii-d1jo8189w7

20. Phosphoric Acidtri-o-tolyl Ester

21. 1-(((2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl) Methyl)-1h-1,2,4-triazole

22. Zinc22012442

23. Akos016023711

24. As-30125

25. Db-111179

26. Cs-0012900

27. D72495

28. A854826

29. A1-00273

30. (2 R,3 S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1 H-1,2,4-triazol-1-yl)methyl]oxirane

31. (2r, 3s)-2-(2,4-difluorophenyl)-3-methyl-2-[(1h-1,2,4-triazol-1-yl)methyl]oxirane

32. (2r,3s)-2-(2,4-difluorophenyl)-3-methyl-2-(1h-1,2,4-triazol-1-yl)methyloxirane

33. (2r,3s)-2-(2,4-difluorophenyl)-3-methyl-2-(1h-1,2,4-triazol-1-ylmethyl)oxirane

34. (2r,3s)-2-(2,4-difluorophenyl)-3-methyl-2-[(1 H-1,2,4-triazol-1-yl)methyl]oxirane

35. (2r,3s)-2-(2,4-difluorophenyl)-3-methyl-2-[(1h-1,2,4-triazol-1-yl)methyl]oxirane

36. (2r,3s)-2-(2,4-difluorophenyl)-3-methyl-2-[(1h-1,2,4-triazol1-yl)methyl]oxirane

37. (2r,3s)-2-(2,4difluorophenyl)-3-methyl-2-(1h-1,2,4-triazol-1-ylmethyl)oxirane

38. 1-(((2r,3s)-2-(2,4-difluorophenyl)-3-methyl Oxiran-2-yl)methyl)-1h-1,2,4-triazol

39. 1-(((2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl)methyl)-1h-1,2,4-triazol

40. 1-[(2r,3s)-2-(2,4-difluorophenyl)-2,3-epoxybutan-1-yl]-1h-1,2,4-triazole

41. 1-{[(2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl-1h-1,2,4-triazole

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 251.23 g/mol
Molecular Formula C12H11F2N3O
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass251.08701831 g/mol
Monoisotopic Mass251.08701831 g/mol
Topological Polar Surface Area43.2 Ų
Heavy Atom Count18
Formal Charge0
Complexity320
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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