CAS Registry Number: 956317-36-5

Name:

Benzoic acid, 5-​methyl-​2-​(2H-​1,​2,​3-​triazol-​2-​yl)​-
2-​(2H-​1,​2,​3-​Triazol-​2-​yl)​-​5-​methylbenzoic acid; 5-​Methyl-​2-​(2H-​1,​2,​3-​triazol-​2-​yl)​benzoic acid; 5-​Methyl-​2-​[1,​2,​3]​triazol-​2-​yl-​benzoic acid 

Chemical Formula: C10H9N3O2
Exact Mass: 203.07
Molecular Weight: 203.20
m/z: 203.07 (100.0%), 204.07 (12.0%)

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)
InChIKey: SRBAGFIYKNQXDV-UHFFFAOYSA-N
Canonical SMILES : CC1=CC(=C(C=C1)N2N=CC=N2)C(=O)O

Specification

98%

1. (1) Baxter, Carl A.; Organic Process Research & Development 2011, V15(2), P367-375 CAPLUS
2. (2) Cox, Christopher D.; Journal of Medicinal Chemistry 2010, V53(14), P5320-5332 CAPLUS