| CAS Number | 1346604-13-4 |
| Catalog Number | AG009ENV(AGN-PC-0WBMZD) |
| Chemical Name | Allopurinol Impurity C |
| IUPAC Name | 5-(1,2,4-triazol-4-yl)-1H-pyrazole-4-carboxamide |
| InChI | InChI=1S/C6H6N6O/c7-5(13)4-1-8-11-6(4)12-2-9-10-3-12/h1-3H,(H2,7,13)(H,8,11) |
| InChI Key | LMEGOYJADZSMBE-UHFFFAOYSA-N |
| MDL Number | MFCD21363439 |
| Molecular Formula | C6H6N6O |
| Molecular Weight | 178.1514 |
| SMILES | N=1N=CN(C1)C1=NNC=C1C(=O)N |
| UNII | 08NO0BP96Y |
| Synonyms | 1346604-13-4,
UNII-08NO0BP96Y,
Allopurinol Impurity C,
08NO0BP96Y,
3-(4H-1,2,4-Triazol-4-yl)-1H-pyrazole-4-carboxamide,
5-(4H-1,2,4-triazol-4-yl)-1H-pyrazole-4-carboxamide,
Allopurinol impurity C [EP],
Allopurinol related compound C,
5-(1,2,4-triazol-4-yl)-1H-pyrazole-4-carboxamide,
DTXSID40158857,
1H-Pyrazole-4-carboxamide, 3-(4H-1,2,4-triazol-4-yl)-,
ZINC67664817,
|
| Complexity | 203 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 178.06g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.155g/mol |
| Monoisotopic Mass | 178.06g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number