| CAS Number | 2138528-35-3 |
| Catalog Number | AG01EK6M |
| Chemical Name | sodium 5-tert-butyl-4H-1,2,4-triazole-3-carboxylate |
| IUPAC Name | sodium;5-tert-butyl-1H-1,2,4-triazole-3-carboxylate |
| InChI | InChI=1S/C7H11N3O2.Na/c1-7(2,3)6-8-4(5(11)12)9-10-6;/h1-3H3,(H,11,12)(H,8,9,10);/q;+1/p-1 |
| InChI Key | AOVRVAFWQABUEE-UHFFFAOYSA-M |
| MDL Number | MFCD31558975 |
| Molecular Formula | C7H10N3NaO2 |
| Molecular Weight | 191.163 |
| SMILES | [Na+].CC(C1NC(C([O-])=O)=NN=1)(C)C |
| Synonyms | sodium 5-tert-butyl-4H-1,2,4-triazole-3-carboxylate,
2138528-35-3,
|
| Complexity | 193 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 191.067g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 191.166g/mol |
| Monoisotopic Mass | 191.067g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 81.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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