CAS 4928-88-5

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Also known as: 4928-88-5, Methyl 1,2,4-triazole-3-carboxylate, Methyl 1h-1,2,4-triazole-5-carboxylate, 1h-1,2,4-triazole-3-carboxylic acid methyl ester, Methyl 4h-1,2,4-triazole-3-carboxylate, 1h-1,2,4-triazole-3-carboxylic acid, methyl ester

Molecular Formula

C₄H₅N₃O₂

Molecular Weight

127.10 g/mol

InChI Key

QMPFMODFBNEYJH-UHFFFAOYSA-N

1 2D Structure

CAS 4928-88-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 1H-1,2,4-triazole-5-carboxylate

2.1.2 InChI

InChI=1S/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7)

2.1.3 InChI Key

QMPFMODFBNEYJH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=NC=NN1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4928-88-5

2. Methyl 1,2,4-triazole-3-carboxylate

3. Methyl 1h-1,2,4-triazole-5-carboxylate

4. 1h-1,2,4-triazole-3-carboxylic Acid Methyl Ester

5. Methyl 4h-1,2,4-triazole-3-carboxylate

6. 1h-1,2,4-triazole-3-carboxylic Acid, Methyl Ester

7. 1,2,4-triazole-3-carboxylic Acid Methylester

8. Methyl-1h-1,2,4-triazole-3-carboxylate

9. Mfcd00135989

10. 1h-1,2,4-triazole-5-carboxylic Acid Methyl Ester

11. Methyl1,2,4-triazole-3-carboxylate

12. 1,2,4-triazole-3-carboxylic Acid Methyl Ester

13. Schembl538234

14. 5-carbomethoxy-1,2,4-triazole

15. Dtxsid10370605

16. 3-methoxycarbonyl-1,2,4-triazole

17. Act01828

18. Stk352887

19. Zinc12398239

20. Akos005442001

21. Akos009143218

22. Am87007

23. Ccg-321689

24. Cs-w007685

25. Methyl1h-1,2,4-triazole-3-carboxylate

26. Ac-11651

27. As-10771

28. Bp-20318

29. Sy015262

30. Db-019191

31. Ft-0606246

32. M2368

33. 2,6-difluoro-3-methylphenylaceticacid

34. En300-53054

35. F14150

36. [1,2,4]triazole-3-carboxylic Acid Methyl Ester

37. Methyl-1h-1,2,4-triazole-3-carboxylate, 98%

38. A827695

39. A851751

40. 1h-[1,2,4]triazole-3-carboxylic Acid Methyl Ester

41. 2227213-13-8

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₄H₅N₃O₂
Molecular Weight	127.10 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	127.038176411 g/mol
Monoisotopic Mass	127.038176411 g/mol
Topological Polar Surface Area	67.9 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	116
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

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