| CAS Number | 1610376-99-2 |
| Catalog Number | AG00HYN2(AGN-PC-0WAYFV) |
| Chemical Name | Diethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1H-1,2,3-triazole-4,5-dicarboxylate |
| IUPAC Name | diethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]triazole-4,5-dicarboxylate |
| InChI | InChI=1S/C16H16FN3O5/c1-3-24-15(22)13-14(16(23)25-4-2)20(19-18-13)9-12(21)10-5-7-11(17)8-6-10/h5-8H,3-4,9H2,1-2H3 |
| InChI Key | MJPLBHXKNFPRLS-UHFFFAOYSA-N |
| MDL Number | MFCD28023527 |
| Molecular Formula | C16H16FN3O5 |
| Molecular Weight | 349.3137 |
| SMILES | FC2(=CC=C(C(=O)CN1(N=NC(=C1C(=O)OCC)C(=O)OCC))C=C2) |
| Synonyms | 1610376-99-2,
diethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1H-1,2,3-triazole-4,5-dicarboxylate,
C16H16FN3O5,
4,5-diethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1H-1,2,3-triazole-4,5-dicarboxylate,
HTS001630,
MFCD28023527,
ZINC98211149,
AKOS025392440,
BS-3161,
KS-0000236T,
PC200482,
|
| Complexity | 496 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 349.107g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 349.318g/mol |
| Monoisotopic Mass | 349.107g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 100A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number