<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">90097</id>
  <title nil="true"/>
  <common-name>5-[[4-(Diethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium methyl sulphate</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>161100</pubchem-id>
  <chemical-formula>C14H22N6</chemical-formula>
  <weight>274.36</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">2026-04-05T00:06:03Z</created-at>
  <updated-at type="dateTime">2026-08-28T09:21:09Z</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>COS(O)(=O)=O.CCN(CC)C1=CC=C(C=C1)N=NC1N(C)C=NN1C</moldb-smiles>
  <moldb-formula>C14H22N6</moldb-formula>
  <moldb-inchi>InChI=1/C14H22N6.CH4O4S/c1-5-20(6-2)13-9-7-12(8-10-13)16-17-14-18(3)11-15-19(14)4;1-5-6(2,3)4/h7-11,14H,5-6H2,1-4H3;1H3,(H,2,3,4)</moldb-inchi>
  <moldb-inchikey>MIQCPUZBYVPWIJ-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">386.47</moldb-average-mass>
  <moldb-mono-mass type="decimal">274.1905947</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>2.9</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>CHEM085990</chemdb-id>
  <dsstox-id>DTXSID00904357</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00051118</susdat-id>
  <iupac>4-[(2,4-dimethyl-3H-1,2,4-triazol-3-yl)diazenyl]-N,N-diethylaniline</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>Organic nitrogen compounds</superklass>
  <klass>Organonitrogen compounds</klass>
  <subklass>Amines</subklass>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0185470</sync-id>
  <structure-inchikey>MIQCPUZBYVPWIJ-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>800000000000000000000000080000200000000000000001000002000000000000020000202000000000000000004800000000000001000000000000000000008000002000000020000000000100000004000000000000000000010000000040000000004000080000001900000080000000000000108000400040000400008000000000004000000000000010000000400000000000000000000000080000000000080000000000000000000000084000000000000000000000000100000000000000000000000001000000000000000200000000000000000000080002000040000000000000000000000001000000008000000001</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����B��������������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:33:01Z</structure-indexed-at>
</compound>
