| CAS Number | 1227465-72-6 |
| Catalog Number | AG009DTH(AGN-PC-0WB5RR) |
| Chemical Name | 3-bromo-5-(4-methylphenyl)-1H-1,2,4-triazole |
| IUPAC Name | 5-bromo-3-(4-methylphenyl)-1H-1,2,4-triazole |
| InChI | InChI=1S/C9H8BrN3/c1-6-2-4-7(5-3-6)8-11-9(10)13-12-8/h2-5H,1H3,(H,11,12,13) |
| InChI Key | RVSVRDDHPDHMBR-UHFFFAOYSA-N |
| MDL Number | MFCD16556123 |
| Molecular Formula | C9H8BrN3 |
| Molecular Weight | 238.0839 |
| SMILES | N1C(Br)=NNC=1C1C=CC(=CC=1)C |
| Synonyms | 1227465-72-6,
3-Bromo-5-(4-methylphenyl)-1H-1,2,4-triazole,
3-Bromo-5-(p-tolyl)-1H-1,2,4-triazole,
ZX-CM009031,
MFCD16556123,
ZINC49584900,
AKOS022185639,
AKOS024107473,
AKOS024107478,
FCH1343351,
AJ-111173,
Y-7674,
3-bromo-5-(4-methylphenyl)-1H-1,2,4-triazole(SALTDATA,
|
| Complexity | 168 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 236.99g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.088g/mol |
| Monoisotopic Mass | 236.99g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 41.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
Lot Number