| CAS Number | 1266927-20-1 |
| Catalog Number | AG01BD7N |
| Chemical Name | 5-ethyl-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid |
| InChI | InChI=1S/C12H12FN3O2/c1-2-10-11(12(17)18)14-15-16(10)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,17,18) |
| InChI Key | DBYGVJYOSBEGGI-UHFFFAOYSA-N |
| MDL Number | MFCD17295993 |
| Molecular Formula | C12H12FN3O2 |
| Molecular Weight | 249.2410 |
| SMILES | CCC1N(CC2=CC=C(F)C=C2)N=NC=1C(O)=O |
| Synonyms | 1266927-20-1,
5-ethyl-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid,
5-ethyl-1-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxylic acid,
BBL024668,
MFCD17295993,
STL143197,
ZINC50214237,
AKOS005740024,
MCULE-2974500534,
H5866,
Z1889997459,
|
| Complexity | 295 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 249.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 249.245g/mol |
| Monoisotopic Mass | 249.091g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number