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CAS 153851-71-9
PharmaCompass
CAS 153851-71-9
Also known as: 153851-71-9, 6,7-dihydro-6-mercapto-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium chloride, Side chain for biapenem, 6-mercapto-6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium chloride, 5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium, 6,7-dihydro-6-mercapto-, chloride, Ak-47895
Molecular Formula
C5H8ClN3S
Molecular Weight
177.65  g/mol
InChI Key
HPBXUFOSZBCEIQ-UHFFFAOYSA-N

1 2D Structure

CAS 153851-71-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-thiol;chloride
2.1.2 InChI
InChI=1S/C5H7N3S.ClH/c9-5-1-7-3-6-4-8(7)2-5;/h3-5H,1-2H2;1H
2.1.3 InChI Key
HPBXUFOSZBCEIQ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1C(C[N+]2=CN=CN21)S.[Cl-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 153851-71-9

2. 6,7-dihydro-6-mercapto-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium Chloride

3. Side Chain For Biapenem

4. 6-mercapto-6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium Chloride

5. 5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium, 6,7-dihydro-6-mercapto-, Chloride

6. Ak-47895

7. Q-101267

8. Q-101926

9. 6,7-dihydro-6-mercapto-5h-pyrazolo(1,2-a) (1,2,4)-triazolium Chloride

10. 6-sulfanyl-6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium Chloride

11. Schembl4561067

12. Schembl4561071

13. Dtxsid70440297

14. Molport-003-986-473

15. Anw-73895

16. Fch858234

17. Mfcd08062366

18. Sbb066376

19. Akos006284722

20. Ac-2026

21. Cd-1115

22. Rp17817

23. Ks-00000k25

24. As-14605

25. He001771

26. He001772

27. L840

28. Sc-18878

29. Ab0014917

30. Ax8002811

31. St2418858

32. Tc-162640

33. Tl8001153

34. 4ch-012888

35. Ft-0643512

36. M-2663

37. I09-0251

38. 6,7-dihydro-6-mercapto-5h-pyrazolo[1,2-a][1,2,4]tr

39. 6,7-dihydro-6-mercapto-5h-pyrazolo[1,2-a][1,2,4]-triazolium Chloride

40. 6-sulfanyl-5h,6h,7h-4??-pyrazolo[1,2-a][1,2,4]triazol-4-ylium Chloride

41. 6,7-dihydro-6-mercapto-5h-pyrazolo[1,2-a][1,2,4]triazolium Chloride; 6,7-dihydro-6-mercapto-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium,c Hloride

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 177.65 g/mol
Molecular Formula C5H8ClN3S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass177.013 g/mol
Monoisotopic Mass177.013 g/mol
Topological Polar Surface Area22.7 A^2
Heavy Atom Count10
Formal Charge0
Complexity107
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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