<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:32:11 UTC</creation_date>
  <update_date>2026-08-25 19:56:54 UTC</update_date>
  <accession/>
  <common_name>Tricyclazole</common_name>
  <class>SmallMolecule</class>
  <description>Tricyclazole is an organic compound with the chemical formula C9H7N3S and an average molecular weight of 189.24 g/mol. Tricyclazole belongs to the triazolobenzothiazoles, a subclass of benzotriazoles within the organic compounds. In industrial applications, the compound is used as a fungicide (PMC8509013).

Tricyclazole is identified in or released from nine recorded sources across various sectors. These include electrical and electronic equipment such as antennas, magnets, video games, and television systems. In the building and construction sector, it is associated with tents, canopies, and floors. Within the category of food, cookware, and food processing, the compound is found in the preparation of malt and fermentation processes for beer. Additionally, it is recorded in household cleaning and consumer products, specifically cigar cigarettes.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene</synonym>
    <synonym>2,7,8,9-Tricyclazole</synonym>
  </synonyms>
  <chemical_formula>C9H7N3S</chemical_formula>
  <average_molecular_weight>189.237</average_molecular_weight>
  <monisotopic_moleculate_weight>189.036067929</monisotopic_moleculate_weight>
  <iupac_name>12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene</iupac_name>
  <traditional_iupac>tricyclazole</traditional_iupac>
  <cas_registry_number>41814-78-2</cas_registry_number>
  <smiles>CC1=C2N3C=NN=C3SC2=CC=C1</smiles>
  <inchi>InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3</inchi>
  <inchikey>DQJCHOQLCLEDLL-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Benzotriazoles</class>
    <sub_class>Triazolobenzothiazoles</sub_class>
    <direct_parent>Triazolobenzothiazoles</direct_parent>
    <alternate_parents>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Benzenoids</alternative_parent>
      <alternative_parent>Benzothiazoles</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Thiazoles</alternative_parent>
      <alternative_parent>Triazoles</alternative_parent>
      <alternative_parent>Triazolothiazoles</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1,2,4-triazole</substituent>
      <substituent>1,3-benzothiazole</substituent>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Azole</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Thiazole</substituent>
      <substituent>Triazolobenzothiazole</substituent>
      <substituent>Triazolothiazole</substituent>
    </substituents>
    <molecular_framework>Aromatic heteropolycyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Pesticides</descriptor>
      <descriptor>triazolobenzothiazole</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>1.47</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.35</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.07</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.60e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>0.84</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>189.237</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>189.036067929</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=C2N3C=NN=C3SC2=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H7N3S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>DQJCHOQLCLEDLL-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>30.19</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>64.88</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>18.84</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f722519fa20&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB02891</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>39040</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>35726</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
