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2D Structure
Also known as: 41864-22-6, 1,1'-carbonyl-di(1,2,4-triazole), 1,1'-carbonyl-di-(1,2,4-triazole), Bis(1,2,4-triazol-1-yl)methanone, 1,1'-carbonyldi(1,2,4-triazole), W6hua76tyr
Molecular Formula
C5H4N6O
Molecular Weight
164.13  g/mol
InChI Key
YHNUDLCUIKMNSN-UHFFFAOYSA-N
FDA UNII
W6HUA76TYR

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
bis(1,2,4-triazol-1-yl)methanone
2.1.2 InChI
InChI=1S/C5H4N6O/c12-5(10-3-6-1-8-10)11-4-7-2-9-11/h1-4H
2.1.3 InChI Key
YHNUDLCUIKMNSN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=NN(C=N1)C(=O)N2C=NC=N2
2.2 Other Identifiers
2.2.1 UNII
W6HUA76TYR
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 41864-22-6

2. 1,1'-carbonyl-di(1,2,4-triazole)

3. 1,1'-carbonyl-di-(1,2,4-triazole)

4. Bis(1,2,4-triazol-1-yl)methanone

5. 1,1'-carbonyldi(1,2,4-triazole)

6. W6hua76tyr

7. Bis-[1,2,4]triazol-1-yl-methanone

8. Mfcd00043399

9. 1-(1h-1,2,4-triazole-1-carbonyl)-1h-1,2,4-triazole

10. Methanone, Bis(1h-1,2,4-triazol-1-yl)-

11. 1,1-carbonyl-di(1,2,4-triazole)

12. Unii-w6hua76tyr

13. Schembl83387

14. Dtxsid80402806

15. Zinc2584455

16. 1,1'-carbonylbis(1,2,4-triazole)

17. Akos015909898

18. Ds-7412

19. N,n'-carbonyl-di-(1,2,4-triazole)

20. 1,1\'-carbonyl-di(1,2,4-triazole)

21. Bis(1h-1,2,4-triazol-1-yl)methanone

22. Bis(1h-1,2,4-triazole-1-yl) Ketone

23. 1,1'-carbonylbis(1h-1,2,4-triazole)

24. Ac-24866

25. Sy051255

26. Bis [1h-1,2,4-triazol-1-yl]-methanone

27. Am20100110

28. Cs-0008406

29. Ft-0651820

30. J-503727

31. F0001-1171

32. 1,1'-carbonyl-di-(1,2,4-triazole), Technical, >=90% (t)

2.4 Create Date
2005-09-14
3 Chemical and Physical Properties
Molecular Weight 164.13 g/mol
Molecular Formula C5H4N6O
XLogP30.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass164.04465877 g/mol
Monoisotopic Mass164.04465877 g/mol
Topological Polar Surface Area78.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity167
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1