| CAS Number | 1262197-89-6 |
| Catalog Number | AG01AOVD(AGN-PC-0WBF03) |
| Chemical Name | 3-bromo-1-methyl-1H-1,2,4-triazole-5-carbaldehyde |
| IUPAC Name | 5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde |
| InChI | InChI=1S/C4H4BrN3O/c1-8-3(2-9)6-4(5)7-8/h2H,1H3 |
| InChI Key | DLOWXROOEKFUBH-UHFFFAOYSA-N |
| MDL Number | MFCD21099400 |
| Molecular Formula | C4H4BrN3O |
| Molecular Weight | 189.9981 |
| SMILES | N1C(Br)=NN(C)C=1C=O |
| Synonyms | 1262197-89-6,
3-bromo-1-methyl-1H-1,2,4-triazole-5-carbaldehyde,
SCHEMBL9227462,
1H-1,2,4-Triazole-5-carboxaldehyde, 3-bromo-1-methyl-,
DLOWXROOEKFUBH-UHFFFAOYSA-N,
STL415445,
AKOS024065201,
ZINC168476299,
MCULE-6298033405,
5-bromo-2-methyl-2H-[1,2,4]triazole-3-carbaldehyde,
5-Bromo-2-methyl-2H-1,2,4-triazole-3-carbaldehyde,
|
| Complexity | 120 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 188.95377g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 190g/mol |
| Monoisotopic Mass | 188.95377g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 47.8Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
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Certificate of Analysis
Lot Number