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CAS 184177-83-1
PharmaCompass
CAS 184177-83-1
Also known as: 184177-83-1, 1-((2s,3s)-2-(benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1h-1,2,4-triazol-5(4h)-one, 2-[(1s,2s)-1-ethyl-2-bezyloxypropyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3h-1,2,4-triazol-3-one, Ak-89728, 2-[(1s,2s)-2-benzyloxy-1-ethyl-propyl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one, C30h35n5o3
Molecular Formula
C30H35N5O3
Molecular Weight
513.642  g/mol
InChI Key
QLRPRKJUMRQTOV-IADCTJSHSA-N

1 2D Structure

CAS 184177-83-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
2.1.2 InChI
InChI=1S/C30H35N5O3/c1-3-29(23(2)38-21-24-7-5-4-6-8-24)35-30(37)34(22-31-35)27-11-9-25(10-12-27)32-17-19-33(20-18-32)26-13-15-28(36)16-14-26/h4-16,22-23,29,36H,3,17-21H2,1-2H3/t23-,29-/m0/s1
2.1.3 InChI Key
QLRPRKJUMRQTOV-IADCTJSHSA-N
2.1.4 Canonical SMILES
CCC(C(C)OCC1=CC=CC=C1)N2C(=O)N(C=N2)C3=CC=C(C=C3)N4CCN(CC4)C5=CC=C(C=C5)O
2.1.5 Isomeric SMILES
CC[C@@H]([C@H](C)OCC1=CC=CC=C1)N2C(=O)N(C=N2)C3=CC=C(C=C3)N4CCN(CC4)C5=CC=C(C=C5)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 184177-83-1

2. 1-((2s,3s)-2-(benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1h-1,2,4-triazol-5(4h)-one

3. 2-[(1s,2s)-1-ethyl-2-bezyloxypropyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3h-1,2,4-triazol-3-one

4. Ak-89728

5. 2-[(1s,2s)-2-benzyloxy-1-ethyl-propyl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

6. C30h35n5o3

7. 1-((2s,3s)-2-(benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)-piperazin-1-yl)phenyl)-1h-1,2,4-triazol-5(4h)-one

8. 2-((1s,2s)-1-ethyl-2-bezyloxypropyl)-2,4-dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-3h-1,2,4-triazol-3-one

9. 2-[(2s,3s)-2-(benzyloxy)pentan-3-yl]-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-1,2,4-triazol-3-one

10. Posaconazole Side Chain

11. Schembl3960227

12. Ctk8b6677

13. Ks-00000igm

14. Molport-023-329-904

15. Cs-m2661

16. Anw-53994

17. Mfcd11977288

18. Zinc65740996

19. Akos015901158

20. Acn-028574

21. Rl02346

22. Ds-16617

23. Sc-71355

24. Aj-115604

25. Ax8168760

26. Kb-212285

27. Tc-142739

28. Ft-0668370

29. St24026801

30. Z3536

31. Nyl)-2,4-dihydro-3h-1,2,4-triazol-3-one

32. 177e831

33. J-507563

34. I14-15065

35. 2-[(1s,2s)-1-ethyl-2-bezyloxypropyl]-2,4-dihydro-4

36. 2-((2s,3s)-2-(benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phe

37. [s-(r*,r*)]-2-[1-ethyl-2-(phenylmethoxy)propyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3h-1,2,4-triazol-3-one

38. 1-((2s,3s)-2-(benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl) Piperazin-1-yl)phenyl)-1h-1,2,4-triazol-5(4h)-one

39. 1-((2s,3s)-2-(benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)-piperazin-1-yl)phenyl)-1h-1,2,4-tr

40. 2-((2s,3s)-2-(benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3h-1,2,4-triazol-3-one

41. 2-((2s,3s)-2-(benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2h-1,2,4-triazol-3(4h)-one

42. 2-[(1s,2s)-1-ethyl-2-(phenylmethoxy)propyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3h-1,2,4-triazol-3-one

43. 2-[(1s,2s)-1-ethyl-2-benzyloxypropyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3h-1,2,4-triazol-3-one

44. 2-[(1s,2s)-1-ethyl-2-bezyloxypropyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]- 3h-1,2,4-triazol-3-one

45. 3h-1,2,4-triazol-3-one, 2-[(1s,2s)-1-ethyl-2-(phenylmethoxy)propyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-

46. 3h-1,2,4-triazol-3-one, 2-[1-ethyl-2-(phenylmethoxy)propyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-, [s-(r*,r*)]- (9ci)

2.3 Create Date
2010-07-06
3 Chemical and Physical Properties
Molecular Weight 513.642 g/mol
Molecular Formula C30H35N5O3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass513.274 g/mol
Monoisotopic Mass513.274 g/mol
Topological Polar Surface Area71.8 A^2
Heavy Atom Count38
Formal Charge0
Complexity766
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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