CAS 252964-68-4

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Also known as: 252964-68-4, 2-(2-butyl)-4-{4-[4-(4-methyloxy-phenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4]-triazol-3-one, 2-butan-2-yl-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one, 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one, 1-(sec-butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1h-1,2,4-triazol-5(4h)-one, 148k9u451a

Molecular Formula

C₂₃H₂₉N₅O₂

Molecular Weight

407.5 g/mol

InChI Key

IVIVGYTUQVJVPF-UHFFFAOYSA-N

FDA UNII

148K9U451A

1 2D Structure

CAS 252964-68-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-butan-2-yl-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2.1.2 InChI

InChI=1S/C23H29N5O2/c1-4-18(2)28-23(29)27(17-24-28)21-7-5-19(6-8-21)25-13-15-26(16-14-25)20-9-11-22(30-3)12-10-20/h5-12,17-18H,4,13-16H2,1-3H3

2.1.3 InChI Key

IVIVGYTUQVJVPF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC

2.2 Other Identifiers

2.2.1 UNII

148K9U451A

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 252964-68-4

2. 2-(2-butyl)-4-{4-[4-(4-methyloxy-phenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4]-triazol-3-one

3. 2-butan-2-yl-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

4. 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one

5. 1-(sec-butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1h-1,2,4-triazol-5(4h)-one

6. 148k9u451a

7. 3h-1,2,4-triazol-3-one, 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-

8. 2-sec-butyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2h-1,2,4-triazol-3(4h)-one, (rs)-

9. 2-sec-butyl-4-{4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-phenyl-2,4-dihydro-[1,2,4]triazol-3-one

10. 3h-1,2,4-triazol-3-one, 2,4-dihydro-4-(4-(4-(4-methoxyphenyl)-1-piperazinyl)phenyl)-2-(1-methylpropyl)-

11. 4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2-((1rs)-1-methylpropyl)-2,4-dihydro-3h-1,2,4-triazol-3-one

12. 2-sec-butyl-4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3h-1,2,4-triazol-3-one

13. Itraconazole Impurity A [ep]

14. Itraconazole Impurity A

15. Unii-148k9u451a

16. Trolnitratephosphate

17. 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-[(1rs)-1-methylpropyl]-2,4-dihydro-3h-1,2,4-triazol-3-one

18. Timtec1_006484

19. Oprea1_708999

20. Mls000703920

21. Itraconazole Impurity, 4-methoxy Derivative- [usp]

22. Schembl2548018

23. Chembl1521638

24. Itraconazole 4-methoxy Derivative

25. Dtxsid501021088

26. Hms1552g16

27. Hms2525k04

28. Mfcd02956607

29. Akos015965312

30. 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one

31. 3h-1,2,4-triazol-3-one,2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-

32. Ac-20416

33. As-40212

34. Smr000229838

35. Cs-0328221

36. Ft-0664144

37. Ft-0664145

38. Itraconazole Impurity A [ep Impurity]

39. 964t684

40. A817769

41. Ap-312/40633640

42. A1-01735

43. Q27251604

44. Itraconazole Impurity, 4-methoxy Derivative- [usp Impurity]

45. 1-sec Butyl-[4[4(4-methoxyphenyl)-1-piperazinyl]phenyl]-1,2,4-triazolo-5-one

46. 1-sec-butyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1h-1,2,4-triazol-5(4h)-one

47. 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]-phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one

48. 2-(2-butyl)-4-{4-[4-(4-methyloxy-phenyl)-piperazin-1-yl]-phenyl}-2,4-dihydr O-[1,2,4]-triazol-3-one

49. 2-(sec-butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3h-1,2,4-triazol-3-one

50. 4-[4-[4-(4-methoxyphenyl)piperazino]phenyl]-2-(1-methylpropyl)-4h-1,2,4-triazole-3(2h)-one

2.4 Create Date

2005-09-14

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₉N₅O₂
Molecular Weight	407.5 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	407.23212518 g/mol
Monoisotopic Mass	407.23212518 g/mol
Topological Polar Surface Area	51.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	590
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	1