| CAS Number | 1423037-16-4 |
| Catalog Number | AG009WXM(AGN-PC-0WAC63) |
| Chemical Name | 7-Bromo-1-methyl-1,2,3-benzotriazole-5-carbonitrile |
| IUPAC Name | 7-bromo-1-methylbenzotriazole-5-carbonitrile |
| InChI | InChI=1S/C8H5BrN4/c1-13-8-6(9)2-5(4-10)3-7(8)11-12-13/h2-3H,1H3 |
| InChI Key | CAFPOWQQJUJCIW-UHFFFAOYSA-N |
| MDL Number | MFCD23135962 |
| Molecular Formula | C8H5BrN4 |
| Molecular Weight | 237.0561 |
| SMILES | N#Cc1cc(Br)c2c(c1)nnn2C |
| Synonyms | 7-Bromo-1-methyl-1,2,3-benzotriazole-5-carbonitrile,
1423037-16-4,
C8H5BrN4,
ZINC95496068,
V3177,
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| Complexity | 248 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 235.97g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 237.06g/mol |
| Monoisotopic Mass | 235.97g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 54.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
Lot Number