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Isoconazole Nitrate

Synopsis, Chemistry

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Also known as: 24168-96-5, Travogyn, Fazol, Isoconazole (nitrate), Isoconazole nitrate [jan], Adestan g 100

Molecular Formula

C₁₈H₁₅Cl₄N₃O₄

Molecular Weight

479.1 g/mol

InChI Key

NNGQLSIGRSTLLU-UHFFFAOYSA-N

FDA UNII

5AS8P3N30X

1 2D Structure

Isoconazole Nitrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole;nitric acid

2.1.2 InChI

InChI=1S/C18H14Cl4N2O.HNO3/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)

2.1.3 InChI Key

NNGQLSIGRSTLLU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]

2.2 Other Identifiers

2.2.1 UNII

5AS8P3N30X

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(2,4-dichloro Beta-(2,6-dichlorobenzyloxy)phenethyl) Imidazole

2. Fazol

3. Gyno Icaden

4. Gyno-travogen

5. Icaden

6. Isoconazole

7. R15454

8. Travogyn

2.3.2 Depositor-Supplied Synonyms

1. 24168-96-5

2. Travogyn

3. Fazol

4. Isoconazole (nitrate)

5. Isoconazole Nitrate [jan]

6. Adestan G 100

7. R 15,454

8. 5as8p3n30x

9. 40036-10-0

10. 24168-96-5 (nitrate)

11. Travogen

12. Imidazole, 1-(2,4-dichloro-beta-((2,6-dichlorobenzyl)oxy)phenethyl)-, Mononitrate

13. Isoconazole Nitrate (jan)

14. 1-(2-(2,4-dichlorophenyl)-2-((2,6-dichlorophenyl)methoxy)ethyl)-1h-imidazole Mononitrate

15. 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-1h-imidazole Mononitrate

16. R-15454

17. Adestan G100

18. Gyno-travogen

19. 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-1h-imidazole; Nitric Acid

20. 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole;nitric Acid

21. 1h-imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-, Nitrate

22. 1-(2-((2,6-dichlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1h-imidazole Nitrate

23. Einecs 246-051-4

24. Unii-5as8p3n30x

25. R-15,454

26. Adestan-g (tn)

27. 1-(2,4-dichloro-beta-(2,6-dichlorobenzyloxy)phenethyl)imidazole Nitrate

28. 1-(2-((2,6-dichlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)imidazole Nitrate

29. 1h-imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,6-dichlorophenyl)methoxy)ethyl)-, Mononitrate

30. Schembl364401

31. Isoconazole Nitrate (travogen)

32. Isoconazole Nitrate [mi]

33. Dtxsid60946995

34. Hms3656a14

35. Hy-b1444

36. Isoconazole Nitrate [mart.]

37. Einecs 254-769-4

38. Isoconazole Nitrate [who-dd]

39. Mfcd01721647

40. S2534

41. Akos015895806

42. Ccg-269535

43. Cs-5151

44. Ks-1175

45. Isoconazole Nitrate [ep Impurity]

46. Isoconazole Nitrate [ep Monograph]

47. Ft-0654776

48. I0834

49. Sw196721-3

50. D01480

51. A817123

52. R 15454

53. J-015379

54. Q27261756

55. 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-imidazole Mononitrate

56. 1-[2-(2,6-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole Nitrate

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₅Cl₄N₃O₄
Molecular Weight	479.1 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	478.978717 g/mol
Monoisotopic Mass	476.981667 g/mol
Topological Polar Surface Area	93.1 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	431
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antifungal Agents

Substances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues. (See all compounds classified as Antifungal Agents.)