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CAS 86386-77-8
Also known as: 86386-77-8, 1-((2-(2,4-difluorophenyl)oxiran-2-yl)methyl)-1h-1,2,4-triazole methanesulfonate, 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1h-1, 2, 4-triazole methanesulfonate, 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;methanesulfonic acid, Fluconazole impurity (1-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-2,3-epoxy propane methanesulfonate salt), 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1h-1,2,4-triazole methanesulfonate
Molecular Formula
C12H13F2N3O4S
Molecular Weight
333.31  g/mol
InChI Key
NJBRNNOGZPVNNR-UHFFFAOYSA-N

1 2D Structure

CAS 86386-77-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;methanesulfonic acid
2.1.2 InChI
InChI=1S/C11H9F2N3O.CH4O3S/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16;1-5(2,3)4/h1-3,6-7H,4-5H2;1H3,(H,2,3,4)
2.1.3 InChI Key
NJBRNNOGZPVNNR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CS(=O)(=O)O.C1C(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)F)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 86386-77-8

2. 1-((2-(2,4-difluorophenyl)oxiran-2-yl)methyl)-1h-1,2,4-triazole Methanesulfonate

3. 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1h-1, 2, 4-triazole Methanesulfonate

4. 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;methanesulfonic Acid

5. Fluconazole Impurity (1-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-2,3-epoxy Propane Methanesulfonate Salt)

6. 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1h-1,2,4-triazole Methanesulfonate

7. Fluconazoleintermediate

8. Schembl7639548

9. C12h13f2n3o4s

10. Tqr1089

11. Njbrnnogzpvnnr-uhfffaoysa-n

12. Akos015904526

13. 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1h-1,2,4-triazole Methanesulphonate

14. Ms-20784

15. A841628

16. J-507218

17. 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole Methanesulfonic Acid

18. 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole; Methanesulfonic Acid

19. 1-{[2-(2,4-difluorophenyl)oxiran-2-yl]methyl}-1h-1,2,4-triazole Monomethanesulfonate

20. 2,4-difluorophenyl) 1-(1h, 1-yl-1,2,4 Triazole-2,3-epoxy Propane Methane Sulfona

2.3 Create Date
2007-02-08
3 Chemical and Physical Properties
Molecular Weight 333.31 g/mol
Molecular Formula C12H13F2N3O4S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area106
Heavy Atom Count22
Formal Charge0
Complexity386
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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