CAS 106461-41-0

Chemistry, 3 End Use API, 13 Related Intermediates

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1 Intermediates

1 Intermediates

Also known as: 106461-41-0, 2,4-dihydro-4-[(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazole-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazole-3-one, Obt4egvazu, 2-butan-2-yl-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]-phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one

Molecular Formula

C₂₂H₂₇N₅O₂

Molecular Weight

393.5 g/mol

InChI Key

FFAQILVGBAELHN-UHFFFAOYSA-N

FDA UNII

OBT4EGVAZU

1 2D Structure

CAS 106461-41-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3

2.1.3 InChI Key

FFAQILVGBAELHN-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)O

2.2 Other Identifiers

2.2.1 UNII

OBT4EGVAZU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 106461-41-0

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

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

4. Obt4egvazu

5. 2-butan-2-yl-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

6. 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]-phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one

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

8. 2,4-dihydro-4-[4-[4-(4-hydroxylphenyl)piperazin-1-yl]phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one

9. T-1330

10. 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-on

11. 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one

12. 2-(sec-butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3h-1,2,4-triazol-3-one

13. 2-sec-butyl-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3h-1,2,4-triazol-3-one

14. 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(1rs)-1-methylpropyl]-2,4-dihydro-3h-1,2,4-triazol-3-one

15. 2,4-dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-2-(1-methylpropyl)-3h-1,2,4-triazole-3-one

16. 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]-phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one

17. Unii-obt4egvazu

18. Ec 434-820-9

19. Oprea1_160322

20. Mls000705004

21. Schembl2543291

22. Chembl1310553

23. Dtxsid60403376

24. Hms2553f09

25. Act01843

26. Bcp20531

27. Akos015900401

28. Ac-5588

29. 1-sec-butyl-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1h-1,2,4-triazol-5(4h)-one

30. Ds-14924

31. Smr000231829

32. Db-019953

33. Cs-0169055

34. Ft-0657081

35. Ft-0664135

36. O10328

37. 461d410

38. A843340

39. Ap-312/40633641

40. 2,4-dihydro-4-[4-[4-hydroxyphenyl]-1-piperazinyl] Phenyl]-2-

41. 1-(1-methylpropyl)-4-[4-[4-(4-hydroxyphenyl)piperazino]phenyl]-1h-1,2,4-triazole-5(4h)-one

42. 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1methylpropyl)-3h-1,2,4-triazole-3-one

43. 2-(butan-2-yl)-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3h-1,2,4-triazol-3-one

44. 2-sec-butyl-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-[1,2,4]triazol-3-one

2.4 Create Date

2005-09-14

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₇N₅O₂
Molecular Weight	393.5 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	393.21647512 g/mol
Monoisotopic Mass	393.21647512 g/mol
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	576
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