316733 <common-name>1-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one</common-name> <description>1-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is a chemical compound with the formula C19H19BrN4OS. It has an average molecular weight of 431.40 g/mol.</description> <cas>477329-71-8</cas> <pubchem-id>1389571</pubchem-id> <chemical-formula>C19H19BrN4OS</chemical-formula> <weight>431.4</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">2026-08-29T14:32:53Z</created-at> <updated-at type="dateTime">2026-08-29T14:32:53Z</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>CC(C)(C)C(=O)CSC1=NN=C(N1C2=CC=C(C=C2)Br)C3=CN=CC=C3</moldb-smiles> <moldb-formula>C19H19BrN4OS</moldb-formula> <moldb-inchi>InChI=1S/C19H19BrN4OS/c1-19(2,3)16(25)12-26-18-23-22-17(13-5-4-10-21-11-13)24(18)15-8-6-14(20)7-9-15/h4-11H,12H2,1-3H3</moldb-inchi> <moldb-inchikey>SEBBIJBINXISCD-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">430.04629</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM312626</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>1-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Pyridines and derivatives</klass> <subklass>Pyridyltriazoles</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0267565</sync-id> <structure-inchikey>SEBBIJBINXISCD-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>200000800000002800000000000000000000000000004000004002000000000000000004008000002080800000000004000000000000000000000000000000000000000004000000000020000000000000000800808010000000000000010000000000000000000000000400000100800000000000000000000000100040000000800000000000000004880000010000000000000000000000000000000000000000000000080000000000000000400000000000010c00000100000000000020001000000100004000100000000000002000000200000000000000000040000000002040000000000400000000010000000040000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`������� ������`�������`�������(�������(�������`������� �����@(������@(������@(������@(������@(������@(������@h�������@h�������@(������@h�������@h������#� �����@(������@h�������@(������@h�������@h�������@h��������������������������������� h� h� �h���h�� �h���h���h���h���h������ ��h���h���h���h���h���h�� h���h�B������ �������� �����������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:22:44Z</structure-indexed-at> </compound>