| CAS Number | 1249437-64-6 |
| Catalog Number | AG01A5ON(AGN-PC-0WO29J) |
| Chemical Name | 2-(3,5-dimethylphenyl)-2H-1,2,3-triazole-4-carbaldehyde |
| IUPAC Name | 2-(3,5-dimethylphenyl)triazole-4-carbaldehyde |
| InChI | InChI=1S/C11H11N3O/c1-8-3-9(2)5-11(4-8)14-12-6-10(7-15)13-14/h3-7H,1-2H3 |
| InChI Key | KGOSQAAAKSDTFV-UHFFFAOYSA-N |
| MDL Number | MFCD16699916 |
| Molecular Formula | C11H11N3O |
| Molecular Weight | 201.2245 |
| SMILES | CC1=CC(N2N=C(C=O)C=N2)=CC(C)=C1 |
| Synonyms | 2-(3,5-dimethylphenyl)-2H-1,2,3-triazole-4-carbaldehyde,
1249437-64-6,
ZINC51174627,
AKOS011560541,
NE47306,
|
| Complexity | 224 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 201.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 201.229g/mol |
| Monoisotopic Mass | 201.09g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 47.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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