| CAS Number | 1393442-44-8 |
| Catalog Number | AG009X14(AGN-PC-0WA4IY) |
| Chemical Name | 1-Cyclohexyl-1,2,3-benzotriazole-5-carbonitrile |
| IUPAC Name | 1-cyclohexylbenzotriazole-5-carbonitrile |
| InChI | InChI=1S/C13H14N4/c14-9-10-6-7-13-12(8-10)15-16-17(13)11-4-2-1-3-5-11/h6-8,11H,1-5H2 |
| InChI Key | MJOUMNCIFSQQHC-UHFFFAOYSA-N |
| MDL Number | MFCD22383712 |
| Molecular Formula | C13H14N4 |
| Molecular Weight | 226.2771 |
| SMILES | N#Cc1ccc2c(c1)nnn2C1CCCCC1 |
| Synonyms | 1-Cyclohexyl-1,2,3-benzotriazole-5-carbonitrile,
1393442-44-8,
ZINC95495623,
V2951,
C13H14N4,
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| Complexity | 315 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 226.122g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 226.283g/mol |
| Monoisotopic Mass | 226.122g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 54.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
Lot Number