| CAS Number | 1803588-52-4 |
| Catalog Number | AG01BHER |
| Chemical Name | sodium 1-methyl-3-phenyl-1H-1,2,4-triazole-5-carboxylate |
| IUPAC Name | sodium;2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate |
| InChI | InChI=1S/C10H9N3O2.Na/c1-13-9(10(14)15)11-8(12-13)7-5-3-2-4-6-7;/h2-6H,1H3,(H,14,15);/q;+1/p-1 |
| InChI Key | MZDGEPUYPLILQO-UHFFFAOYSA-M |
| MDL Number | MFCD28139611 |
| Molecular Formula | C10H8N3NaO2 |
| Molecular Weight | 225.1792 |
| SMILES | [Na+].CN1C(C([O-])=O)=NC(C2=CC=CC=C2)=N1 |
| Synonyms | sodium 1-methyl-3-phenyl-1H-1,2,4-triazole-5-carboxylate,
1803588-52-4,
AKOS026470959,
Z1973465437,
|
| Complexity | 246 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 225.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 225.183g/mol |
| Monoisotopic Mass | 225.051g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 70.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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