| CAS Number | 1426958-38-4 |
| Catalog Number | AG009WW6(AGN-PC-0WAC5S) |
| Chemical Name | 7-Bromo-1-cyclohexyl-1,2,3-benzotriazole-5-carbonitrile |
| IUPAC Name | 7-bromo-1-cyclohexylbenzotriazole-5-carbonitrile |
| InChI | InChI=1S/C13H13BrN4/c14-11-6-9(8-15)7-12-13(11)18(17-16-12)10-4-2-1-3-5-10/h6-7,10H,1-5H2 |
| InChI Key | CVFQDZIXKOIQNA-UHFFFAOYSA-N |
| MDL Number | MFCD23699517 |
| Molecular Formula | C13H13BrN4 |
| Molecular Weight | 305.1731 |
| SMILES | N#Cc1cc(Br)c2c(c1)nnn2C1CCCCC1 |
| Synonyms | 7-Bromo-1-cyclohexyl-1,2,3-benzotriazole-5-carbonitrile,
1426958-38-4,
C13H13BrN4,
ZINC95496096,
V3218,
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| Complexity | 346 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 304.032g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 305.179g/mol |
| Monoisotopic Mass | 304.032g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 54.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
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Certificate of Analysis
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