CAS 252742-72-6

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1 End Use APIs
8 Related Intermediates

Chemistry

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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

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 Formula	C₃H₄ClN₃O
Molecular Weight	133.54 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	133.0042895 g/mol
Monoisotopic Mass	133.0042895 g/mol
Topological Polar Surface Area	53.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	144
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