<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:21:38 UTC</creation_date>
  <update_date>2026-05-14 17:50:48 UTC</update_date>
  <accession/>
  <common_name>PEPTONES</common_name>
  <class>SmallMolecule</class>
  <description>PEPTONES belongs to the triazoles, a subclass of azoles within the organic compounds. This organoheterocyclic compound has the formula C2H3N3 and an average molecular weight of 69.07 g/mol.

In industrial applications, PEPTONES serves as an anti-static agent, as well as a softener and conditioner. It is further utilized as a nutrient and flavouring agent. The compound is associated with 24 recorded sources. Within the category of food, food processing, and cookware, it is found in food preservation, processing meats, and fermentation processes for beer. In household cleaning and consumer products, it is present in soap detergents, bleaching agents, soap dispensers, cigar cigarettes, and perfumes within detergents and soaps. Additionally, it is released from electrical and electronic equipment, including antennas, amplifiers, conductors or conductive bodies characterised by the conductive materials, discharge lamps, and cores yokes or armatures.

Regarding its biological activity, one protein target has been recorded for this compound, acting as an inhibitor of carbonic anhydrase 2 (CA2).</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1,2,4-triazole</synonym>
    <synonym>1H-1,2,4-Triazole</synonym>
    <synonym>1H-1,2,4-triazole</synonym>
  </synonyms>
  <chemical_formula>C2H3N3</chemical_formula>
  <average_molecular_weight>69.0653</average_molecular_weight>
  <monisotopic_moleculate_weight>69.032697111</monisotopic_moleculate_weight>
  <iupac_name>1H-1,2,4-triazole</iupac_name>
  <traditional_iupac>1H-1,2,4-triazole</traditional_iupac>
  <cas_registry_number>73049-73-7</cas_registry_number>
  <smiles>N1C=NC=N1</smiles>
  <inchi>InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)</inchi>
  <inchikey>NSPMIYGKQJPBQR-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Azoles</class>
    <sub_class>Triazoles</sub_class>
    <direct_parent>Triazoles</direct_parent>
    <alternate_parents>
      <alternative_parent>Azacyclic compounds</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>
    </alternate_parents>
    <substituents>
      <substituent>1,2,4-triazole</substituent>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
    </substituents>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>1,2,4-triazole</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>-0.41</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.80</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.92</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.69e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.41</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>2.47</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1H-1,2,4-triazole</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>69.0653</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>69.032697111</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>N1C=NC=N1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C2H3N3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>NSPMIYGKQJPBQR-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>41.57</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>18.92</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>5.94</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>1</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>
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  <symptoms/>
  <treatment/>
  <drugbank_id>DB03594</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>9257</pubchem_compound_id>
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  <chemspider_id>8900</chemspider_id>
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</compound>
