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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

CAS 252742-72-6
1 2D Structure

CAS 252742-72-6

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

BUILDING BLOCK

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