CAS 956317-36-5

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Also known as: 956317-36-5, Dtxsid20693236, Ec 689-732-5, Dtxcid90643985, 689-732-5, 5-methyl-2-(triazol-2-yl)benzoic acid

Molecular Formula

C₁₀H₉N₃O₂

Molecular Weight

203.20 g/mol

InChI Key

SRBAGFIYKNQXDV-UHFFFAOYSA-N

FDA UNII

L6G8CGH2VL

1 2D Structure

CAS 956317-36-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-methyl-2-(triazol-2-yl)benzoic acid

2.1.2 InChI

InChI=1S/C10H9N3O2/c1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13/h2-6H,1H3,(H,14,15)

2.1.3 InChI Key

SRBAGFIYKNQXDV-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

L6G8CGH2VL

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 956317-36-5

2. Dtxsid20693236

3. Ec 689-732-5

4. Dtxcid90643985

5. 689-732-5

6. 5-methyl-2-(triazol-2-yl)benzoic Acid

7. 2-(2h-1,2,3-triazol-2-yl)-5-methylbenzoic Acid

8. Mfcd18382679

9. Benzoic Acid, 5-methyl-2-(2h-1,2,3-triazol-2-yl)-

10. L6g8cgh2vl

11. Schembl934700

12. Schembl29588462

13. Srbagfiyknqxdv-uhfffaoysa-n

14. Bcp07977

15. Cs-m1398

16. Akos016011642

17. Ds-6295

18. Pb25675

19. Sy046861

20. Db-345992

21. M2935

22. Ns00006276

23. 5-methyl-2-1,2,3-triazol-2-ylbenzoic Acid

24. 5-methyl-2-[1,2,3]triazol-2-yl-benzoic Acid

25. 5-methyl-2-(1,2,3-triazol-2-yl) Benzoic Acid

26. 5-methyl-2-(2h-1,2,3-triazol-2-yl)benzoicacid

27. (+/-) 2-(2h-1,2,3-triazol-2-yl)-5-methylbenzoic Acid

28. 5-methyl-2-(2h-1,2,3-triazol-2-yl)benzoic Acid;suvorexant Intermediate

2.4 Create Date

2011-08-01

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₉N₃O₂
Molecular Weight	203.20 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	68
Heavy Atom Count	15
Formal Charge	0
Complexity	241
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