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Also known as: 184177-83-1, 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, 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, 2-[(1s,2s)-1-ethyl-2-(phenylmethoxy)propyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phen, 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2s,3s)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-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

Molecular Formula

C₃₀H₃₅N₅O₃

Molecular Weight

513.6 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. 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

3. 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

4. 2-[(1s,2s)-1-ethyl-2-(phenylmethoxy)propyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phen

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

6. 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

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. Schembl3960227

9. Bcp08707

10. Cs-m2661

11. Mfcd18374617

12. Zinc65740996

13. Akos015901158

14. 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

15. Ds-16617

16. F16787

17. Posaconazole Diastereoisomer Related Compound 6

18. 177e831

19. A812840

20. J-507563

21. 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

22. 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

23. 2-((2s,3r)-2-(benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2h-1,2,4-triazol-3(4h)-one

24. 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

25. 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

26. 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]-

2.3 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₅N₅O₃
Molecular Weight	513.6 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	513.27399000 g/mol
Monoisotopic Mass	513.27399000 g/mol
Topological Polar Surface Area	71.8 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	766
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1