60368 <common-name>2,4-Difluoro-alpha-(1H-1,2,4-triazolyl)acetophenone</common-name> <description>2,4-Difluoro-alpha-(1H-1,2,4-triazolyl)acetophenone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. It has the chemical formula C10H7F2N3O1 and an average molecular weight of 223.18 g/mol. It is further classified as an organic oxygen compound and an organooxygen compound.</description> <cas>86404-63-9</cas> <pubchem-id>588080</pubchem-id> <chemical-formula>C10H7F2N3O1</chemical-formula> <weight>223.18</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-03-26T19:56:03Z</created-at> <updated-at type="dateTime">2026-08-18T04:31:15Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>FC1=CC(F)=C(C=C1)C(=O)CN1C=NC=N1</moldb-smiles> <moldb-formula>C10H7F2N3O1</moldb-formula> <moldb-inchi>InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2</moldb-inchi> <moldb-inchikey>XCHRPVARHBCFMJ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">223.183</moldb-average-mass> <moldb-mono-mass type="decimal">223.055718</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.7</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>511198</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM056261</chemdb-id> <dsstox-id>DTXSID70235529</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00001891</susdat-id> <iupac>1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone</iupac> <moldb-polar-surface-area>47.78</moldb-polar-surface-area> <moldb-refractivity>64.47000000000001</moldb-refractivity> <moldb-polarizability>18.868460610271494</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>13.874366561872371</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>2.2196031618769907</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>0.62</moldb-alogps-logp> <moldb-alogps-logs>-2.52</moldb-alogps-logs> <moldb-alogps-solubility>6.80e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic oxygen compounds</superklass> <klass>Organooxygen compounds</klass> <subklass>Carbonyl compounds</subklass> <paper-count type="integer">2</paper-count> <sync-id>CED0055275</sync-id> <structure-inchikey>XCHRPVARHBCFMJ-UHFFFAOYSA-N</structure-inchikey> 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<structure-indexed-at type="dateTime">2026-09-19T04:14:15Z</structure-indexed-at> </compound>