| CAS Number | 1391631-21-2 |
| Catalog Number | AG01BCJ5 |
| Chemical Name | 4-Bromo-1-methyl-1H-1,2,3-triazole-5-carboxylic acid |
| IUPAC Name | 5-bromo-3-methyltriazole-4-carboxylic acid |
| InChI | InChI=1S/C4H4BrN3O2/c1-8-2(4(9)10)3(5)6-7-8/h1H3,(H,9,10) |
| InChI Key | QJJJUEPHZZMYOB-UHFFFAOYSA-N |
| MDL Number | MFCD28681515 |
| Molecular Formula | C4H4BrN3O2 |
| Molecular Weight | 205.9975 |
| SMILES | CN1C(=C(N=N1)Br)C(=O)O |
| Synonyms | 1391631-21-2,
4-bromo-1-methyl-1H-1,2,3-triazole-5-carboxylic acid,
1H-1,2,3-Triazole-5-carboxylic acid, 4-bromo-1-methyl-,
ZINC210996879,
|
| Complexity | 153 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 204.949g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 205.999g/mol |
| Monoisotopic Mass | 204.949g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number