CAS 127000-90-2

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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

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 Formula	C₁₂H₁₁F₂N₃O
Molecular Weight	251.23 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	251.08701831 g/mol
Monoisotopic Mass	251.08701831 g/mol
Topological Polar Surface Area	43.2 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	320
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