| CAS Number | 1344049-83-7 |
| Catalog Number | AG003AJ4(AGN-PC-0WG52V) |
| Chemical Name | 5-[(2,4-difluorophenyl)methyl]-2,3-dihydro-1H-1,2,4-triazol-3-one |
| IUPAC Name | 3-[(2,4-difluorophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one |
| InChI | InChI=1S/C9H7F2N3O/c10-6-2-1-5(7(11)4-6)3-8-12-9(15)14-13-8/h1-2,4H,3H2,(H2,12,13,14,15) |
| InChI Key | IGVBTUSIUPVLQS-UHFFFAOYSA-N |
| MDL Number | MFCD31807277 |
| Molecular Formula | C9H7F2N3O |
| Molecular Weight | 211.1682 |
| SMILES | FC1=C(C=CC(=C1)F)CC1=NC(NN1)=O |
| Synonyms | 1344049-83-7,
AKOS013884643,
3-(2,4-Difluorobenzyl)-1H-1,2,4-triazol-5(4H)-one,
5-[(2,4-difluorophenyl)methyl]-1,2-dihydro-3H-1,2,4-Triazol-3-one,
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| Complexity | 295 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 211.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 211.172g/mol |
| Monoisotopic Mass | 211.056g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 53.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
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Certificate of Analysis
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