1 2D Structure

2D Structure

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 Formula	C₁₂H₁₃F₂N₃O₄S
Molecular Weight	333.31 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	106
Heavy Atom Count	22
Formal Charge	0
Complexity	386
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

CAS 86386-77-8