| CAS Number | 1610377-03-1 |
| Catalog Number | AG00HYN3(AGN-PC-0WAYFW) |
| Chemical Name | Dimethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1H-1,2,3-triazole-4,5-dicarboxylate |
| IUPAC Name | dimethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]triazole-4,5-dicarboxylate |
| InChI | InChI=1S/C14H12FN3O5/c1-22-13(20)11-12(14(21)23-2)18(17-16-11)7-10(19)8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3 |
| InChI Key | FFIREINYQKOBRZ-UHFFFAOYSA-N |
| MDL Number | MFCD28023528 |
| Molecular Formula | C14H12FN3O5 |
| Molecular Weight | 321.2606 |
| SMILES | FC2(=CC=C(C(=O)CN1(N=NC(=C1C(=O)OC)C(=O)OC))C=C2) |
| Synonyms | 1610377-03-1,
dimethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1H-1,2,3-triazole-4,5-dicarboxylate,
4,5-dimethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1H-1,2,3-triazole-4,5-dicarboxylate,
HTS001632,
MFCD28023528,
ZINC98211151,
AKOS025392441,
BS-3162,
KS-0000236U,
PC200483,
C14H12FN3O5,
|
| Complexity | 467 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 321.076g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 321.264g/mol |
| Monoisotopic Mass | 321.076g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 100A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number