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2D Structure
Also known as: 252742-72-6, 5-chloromethyl-2,4-dihydro-[1,2,4]triazol-3-one, 3-chloromethyl-1,2,4-triazolin-5-one, 5-(chloromethyl)-1,2-dihydro-1,2,4-triazol-3-one, 5-chloromethyl-2h-1,2,4-triazolin-3-one, 5-(chloromethyl)-1,2-dihydro-3h-1,2,4-triazol-3-one
Molecular Formula
C3H4ClN3O
Molecular Weight
133.54  g/mol
InChI Key
ZLRBJVJEQXBAAI-UHFFFAOYSA-N
FDA UNII
07IM7R18AS

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-(chloromethyl)-1,4-dihydro-1,2,4-triazol-5-one
2.1.2 InChI
InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8)
2.1.3 InChI Key
ZLRBJVJEQXBAAI-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C(C1=NNC(=O)N1)Cl
2.2 Other Identifiers
2.2.1 UNII
07IM7R18AS
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 252742-72-6

2. 5-chloromethyl-2,4-dihydro-[1,2,4]triazol-3-one

3. 3-chloromethyl-1,2,4-triazolin-5-one

4. 5-(chloromethyl)-1,2-dihydro-1,2,4-triazol-3-one

5. 5-chloromethyl-2h-1,2,4-triazolin-3-one

6. 5-(chloromethyl)-1,2-dihydro-3h-1,2,4-triazol-3-one

7. 3h-1,2,4-triazol-3-one, 5-(chloromethyl)-1,2-dihydro-

8. 5-(chloromethyl)-2,4-dihydro-3h-1,2,4-triazol-3-one

9. 07im7r18as

10. Mfcd07776630

11. 3-(chloromethyl)-1,2,4-triazolin-5-one

12. 3-chloromethyl-1,2,4-triazol-5-one

13. Unii-07im7r18as

14. Schembl265211

15. Schembl11325563

16. Dtxsid10435925

17. Amy21692

18. Bcp05840

19. Zinc26894078

20. Akos005198858

21. Akos015850605

22. Akos017391668

23. Ab42369

24. Cs-w018467

25. 3-chloromethyl-1,2,4,-triazolin-5-one

26. Ac-23960

27. Ds-15262

28. Sy030348

29. Db-067365

30. 5-(chloromethyl)-4h-1,2,4-triazol-3-ol

31. Ft-0603774

32. A18529

33. 5-chloromethyl-2,4-dihydro-1,2,4-triazol-3-one

34. 742c726

35. Chloromethyl)-1,2-dihydro-1,2,4-triazol-3-one

36. 3-(chloromethyl)-1,4-dihydro-1,2,4-triazol-5-one

37. 3-(chloromethyl)-4,5-dihydro-1h-1,2,4-triazole-5-one

38. 5-(chloromethyl)-2h-1,2,4-triazol-3(4h)-one;3-(chloromethyl)-1h-1,2,4-triazol-5(4h)-one

2.4 Create Date
2019-01-15
3 Chemical and Physical Properties
Molecular Weight 133.54 g/mol
Molecular Formula C3H4ClN3O
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass133.0042895 g/mol
Monoisotopic Mass133.0042895 g/mol
Topological Polar Surface Area53.5 Ų
Heavy Atom Count8
Formal Charge0
Complexity144
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1