4CH-012888

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Also known as: 153851-71-9, 6,7-dihydro-6-mercapto-5h-pyrazolo[1,2-a][1,2,4]triazolium chloride, 6-mercapto-6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium chloride, 6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-thiol;chloride, 6,7-dihydro-6-mercapto-5h-pyrazolo(1,2-a) (1,2,4)-triazolium chloride, 6-sulfanyl-6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium chloride

Molecular Formula

C₅H₈ClN₃S

Molecular Weight

177.66 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]triazolium Chloride

3. 6-mercapto-6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium Chloride

4. 6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-thiol;chloride

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

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

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

8. Schembl4561067

9. Schembl4561071

10. Dtxsid70440297

11. Mfcd08062366

12. Akos006284722

13. Ac-2026

14. Cs-w006177

15. Sb67351

16. As-14605

17. Ft-0643512

18. Q-101267

19. Q-101926

20. 6,7-dihydro-6-mercapto-5h-pyrazolo[1,2-a][1,2,4]

21. 6,7-dihydro-6-mercapto-5h-pyrazolo[1,2-a][1,2,4]-triazolium Chloride

22. 6,7-dihydro-6-mercapto-5h-pyrazolo[1,2-a][1,2,4]triazol-4-iumchloride

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₅H₈ClN₃S
Molecular Weight	177.66 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	177.0127461 g/mol
Monoisotopic Mass	177.0127461 g/mol
Topological Polar Surface Area	22.7 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	107
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	2