| CAS Number | 1697031-25-6 |
| Catalog Number | AG01BCW2(AGN-PC-0WOTU8) |
| Chemical Name | 4-Bromo-1-methyl-1h-1,2,3-triazole-5-sulfonyl chloride |
| IUPAC Name | 5-bromo-3-methyltriazole-4-sulfonyl chloride |
| InChI | InChI=1S/C3H3BrClN3O2S/c1-8-3(11(5,9)10)2(4)6-7-8/h1H3 |
| InChI Key | VHYXGVXXJULRJF-UHFFFAOYSA-N |
| MDL Number | MFCD28023716 |
| Molecular Formula | C3H3BrClN3O2S |
| Molecular Weight | 260.4968 |
| SMILES | CN1C(S(Cl)(=O)=O)=C(Br)N=N1 |
| Synonyms | 4-bromo-1-methyl-1H-1,2,3-triazole-5-sulfonyl chloride,
1697031-25-6,
AKOS024241353,
ZINC100546705,
|
| Complexity | 240 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 258.882g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 260.49g/mol |
| Monoisotopic Mass | 258.882g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 73.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
Lot Number