287302 <common-name>1-benzyl-5-(2-chloroethylsulfanyl)-2-methyl-4-nitroimidazole</common-name> <description>1-benzyl-5-(2-chloroethylsulfanyl)-2-methyl-4-nitroimidazole belongs to the imidazoles, a subclass of azoles within the organic compounds. It is classified as an organoheterocyclic compound with the formula C13H14ClN3O2S and an average molecular weight of 311.79 g/mol.</description> <cas>110579-13-0</cas> <pubchem-id>3066580</pubchem-id> <chemical-formula>C13H14ClN3O2S</chemical-formula> <weight>311.79</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">2026-08-27T23:40:56Z</created-at> <updated-at type="dateTime">2026-08-27T23:40:56Z</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>CC1=NC(=C(N1CC2=CC=CC=C2)SCCCl)[N+](=O)[O-]</moldb-smiles> <moldb-formula>C13H14ClN3O2S</moldb-formula> <moldb-inchi>InChI=1S/C13H14ClN3O2S/c1-10-15-12(17(18)19)13(20-8-7-14)16(10)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3</moldb-inchi> <moldb-inchikey>RWVFBZFPAZVDRI-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">311.0495256</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.6</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>CHEM283195</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-benzyl-5-(2-chloroethylsulfanyl)-2-methyl-4-nitroimidazole</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>Azoles</klass> <subklass>Imidazoles</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0239082</sync-id> <structure-inchikey>RWVFBZFPAZVDRI-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>2000000000000000000800000000800000000000000000000000000000000000040000000800000000104000000002004000000000000000000000000000000000000000000000000000000000000000020000080040000001000000000400000000000200000000200000000000000000004000100000000000000000000000000000040200000800004000000000000000402001100000000000000000000000000000000000000000000088000000000000000008000000000000001000000000000000000000000000000000000000010000000002008000220040000040000000000000001000040000000000000000000001000002000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`������@(������@(������@(������@(������@(�������`������@(������@h�������@h�������@h�������@h�������@h�������� ������`�������`������� ����� *��������(������ *���ÿ��������h���h���h���h���������h�� h� h� �h���h�� � ���������� ��(��� ��h���h�B������������ �������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:00:42Z</structure-indexed-at> </compound>