| CAS Number | 1437794-89-2 |
| Catalog Number | AG00AQHM(AGN-PC-0WAC62) |
| Chemical Name | 7-Bromo-1-isopropylbenzotriazole-5-carbonitrile |
| IUPAC Name | 7-bromo-1-propan-2-ylbenzotriazole-5-carbonitrile |
| InChI | InChI=1S/C10H9BrN4/c1-6(2)15-10-8(11)3-7(5-12)4-9(10)13-14-15/h3-4,6H,1-2H3 |
| InChI Key | GEPGOLFFQHICDX-UHFFFAOYSA-N |
| MDL Number | MFCD24448836 |
| Molecular Formula | C10H9BrN4 |
| Molecular Weight | 265.1093 |
| SMILES | N#Cc1cc(Br)c2c(c1)nnn2C(C)C |
| Synonyms | 7-Bromo-1-isopropylbenzotriazole-5-carbonitrile,
1437794-89-2,
ZINC95496091,
V3304,
C10H9BrN4,
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| Complexity | 284 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 264.001g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 265.114g/mol |
| Monoisotopic Mass | 264.001g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 54.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
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