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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Chemistry

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Also known as: 57775-22-1, Axiomin, Etoran, Depracer, Tropene, Etonin

Molecular Formula

C₁₉H₂₉Cl₂N₅O

Molecular Weight

414.4 g/mol

InChI Key

BHKPQZVLIZKSAG-UHFFFAOYSA-N

FDA UNII

2FSU2FR80J

1 2D Structure

Etoperidone Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one;hydrochloride

2.1.2 InChI

InChI=1S/C19H28ClN5O.ClH/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17;/h5,7-8,15H,3-4,6,9-14H2,1-2H3;1H

2.1.3 InChI Key

BHKPQZVLIZKSAG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1=NN(C(=O)N1CC)CCCN2CCN(CC2)C3=CC(=CC=C3)Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

2FSU2FR80J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 57775-22-1

2. Axiomin

3. Etoran

4. Depracer

5. Tropene

6. Etonin

7. Staff

8. Etoperidone Hcl

9. 52942-37-7

10. Etoperidone Hydrochloride [usan]

11. Mcn-a-2673-11

12. St-1191

13. Etoperidone (hydrochloride)

14. Nsc-304398

15. 2fsu2fr80j

16. 2-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-4,5-diethyl-2,4-dihydro-3h-1,2,4-triazol-3-one Monohydrochloride

17. 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,5-diethyl-2,4-dihydro-3h-1,2,4-triazol-3-one Monohydrochloride

18. 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one;hydrochloride

19. 3h-1,2,4-triazol-3-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-4,5-diethyl-2,4-dihydro-, Monohydrochloride

20. Etoperidone Hydrochloride (usan)

21. Clopradone, Trazolinone

22. Mcn-a 2673-11

23. 1-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-3,4-diethyl-1h-1,2,4-triazol-5(4h)-one Hydrochloride

24. Einecs 260-942-5

25. Unii-2fsu2fr80j

26. Nsc 304398

27. Af-1191

28. Clopradone

29. Einecs 258-268-1

30. Etonin (tn)

31. Af 1191

32. 1-(3-(4-(m-chlorophenyl)-1-piperazinyl)propyl)-3,4-diethyl-delta(sup 2)-1,2,4-triazolin-5-one Monohydrochloride

33. 2-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-4,5-diethyl-2,4-dihydro-3h-1,2,4-triazol-3-one Hydrochloride

34. Schembl121838

35. St 1191 Hcl

36. Chembl3085482

37. Dtxsid30967410

38. Nsc304398

39. Etoperidone Hydrochloride [mi]

40. Etoperidone Hydrochloride [mart.]

41. 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-4,5-diethyl-2,4-dihydro-3h-1,2,4-triazol-3-one Hydrochloride

42. Etoperidone Hydrochloride [who-dd]

43. Ft-0668435

44. D04105

45. Q27254691

46. 1-(3-(4-(m-chlorophenyl)-1-piperazinyl)propyl)-3,4-diethyl-d2-1,2,4-triazolin-5-one Monohydrochloride

47. 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-4,5-diethyl-2,4-dihydro-3h-1,2,4-triazol-3-one--hydrogen Chloride (1/1)

48. 3h-1,4-triazol-3-one, 2-[3-[4-(3-chlorophenyl)- 1-piperazinyl]propyl]-4,5-diethyl-2,4-dihydro-, Monohydrochloride

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₉Cl₂N₅O
Molecular Weight	414.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	413.1749160 g/mol
Monoisotopic Mass	413.1749160 g/mol
Topological Polar Surface Area	42.4 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	506
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2