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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Nitroimidazole thiadiazole, 19622-55-0, Cl 64855, 2-amino-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole, 1,3,4-thiadiazol-2-amine, 5-(1-methyl-5-nitro-1h-imidazol-2-yl)-, Nsc265726

Molecular Formula

C₆H₆N₆O₂S

Molecular Weight

226.22 g/mol

InChI Key

VDZZTXBMKRQEPO-UHFFFAOYSA-N

1 2D Structure

Megazol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine

2.1.2 InChI

InChI=1S/C6H6N6O2S/c1-11-3(12(13)14)2-8-4(11)5-9-10-6(7)15-5/h2H,1H3,(H2,7,10)

2.1.3 InChI Key

VDZZTXBMKRQEPO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C(=CN=C1C2=NN=C(S2)N)[N+](=O)[O-]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2-amino-5-(1-methyl-5-nitro-2-imidazolyl)-1,3,4- Thiadiazole

2. Cl 64 855

3. Cl 64,855

4. Cl 64855

2.2.2 Depositor-Supplied Synonyms

1. Nitroimidazole Thiadiazole

2. 19622-55-0

3. Cl 64855

4. 2-amino-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole

5. 1,3,4-thiadiazol-2-amine, 5-(1-methyl-5-nitro-1h-imidazol-2-yl)-

6. Nsc265726

7. 2-amino-5-(1-methyl-5-nitro-2-imidazolyl)-1,3,4-thiadiazole

8. Ccris 2480

9. Nsc 265726

10. Brn 0619299

11. 5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine

12. Cl 64 855

13. Cl 64,855

14. 1,3,4-thiadiazole, 2-amino-5-(1-methyl-5-nitroimidazol-2-yl)-

15. Unii-vq8uh664zj

16. Vq8uh664zj

17. Chembl423172

18. Schembl11696315

19. Dtxsid50173298

20. Zinc17061909

21. Nsc-265726

22. Cl-64855

23. Nci60_002137

24. Hy-119480

25. Cs-0068483

26. Q3304399

27. 1,4-thiadiazole, 2-amino-5-(1-methyl-5-nitroimidazol-2-yl)-

28. 2-(2-amino-1,3,4-thiadiazol-5-yl)-1-methyl-5-nitroimidazole

29. 5-(1-methyl-5-nitro-imidazol-2-yl)-1,3,4-thiadiazol-2-amine

30. 1,4-thiadiazol-2-amine, 5-(1-methyl-5-nitro-1h-imidazol-2-yl)-

31. 5-(1-methyl-5-nitro-1h-imidazol-2-yl)-1,3,4-thiadiazol-2-amine

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₆N₆O₂S
Molecular Weight	226.22 g/mol
XLogP3	0
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	226.02729463 g/mol
Monoisotopic Mass	226.02729463 g/mol
Topological Polar Surface Area	144 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	261
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	1