| CAS Number | 1094653-15-2 |
| Catalog Number | AG01DXAL(AGN-PC-0WOB7J) |
| Chemical Name | 3-(2-bromophenyl)-5-methyl-4H-1,2,4-triazole |
| IUPAC Name | 3-(2-bromophenyl)-5-methyl-1H-1,2,4-triazole |
| InChI | InChI=1S/C9H8BrN3/c1-6-11-9(13-12-6)7-4-2-3-5-8(7)10/h2-5H,1H3,(H,11,12,13) |
| InChI Key | JAQOQUJKQHCSOM-UHFFFAOYSA-N |
| MDL Number | MFCD19381956 |
| Molecular Formula | C9H8BrN3 |
| Molecular Weight | 238.0839 |
| SMILES | CC1NC(C2=C(Br)C=CC=C2)=NN=1 |
| Synonyms | 3-(2-bromophenyl)-5-methyl-4H-1,2,4-triazole,
1094653-15-2,
EN300-79281,
ZINC36960675,
AKOS023166370,
|
| Complexity | 176 |
| 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 | 2.7 |
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Certificate of Analysis
Lot Number