| CAS Number | 1042604-57-8 |
| Catalog Number | AG01C3CJ |
| Chemical Name | 1-(2-Ethylphenyl)-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-(2-ethylphenyl)triazole-4-carboxylic acid |
| InChI | InChI=1S/C11H11N3O2/c1-2-8-5-3-4-6-10(8)14-7-9(11(15)16)12-13-14/h3-7H,2H2,1H3,(H,15,16) |
| InChI Key | WFDDBKWGQXYHMO-UHFFFAOYSA-N |
| MDL Number | MFCD11168144 |
| Molecular Formula | C11H11N3O2 |
| Molecular Weight | 217.2239 |
| SMILES | CCC1=C(N2N=NC(C(O)=O)=C2)C=CC=C1 |
| Synonyms | 1-(2-ethylphenyl)-1H-1,2,3-triazole-4-carboxylic acid,
1042604-57-8,
ZINC20216552,
F2157-0800,
|
| Complexity | 260 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 217.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 217.228g/mol |
| Monoisotopic Mass | 217.085g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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