<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:46:45 UTC</creation_date>
  <update_date>2026-05-14 17:49:37 UTC</update_date>
  <accession/>
  <common_name>Modified imidazole (generic)</common_name>
  <class>SmallMolecule</class>
  <description>Modified imidazole (generic) belongs to the imidazoles, a subclass of azoles within the organic compounds. This organoheterocyclic compound has the chemical formula $\text{C}_3\text{H}_4\text{N}_2$ and an average molecular weight of 68.08 g/mol.

The compound serves several industrial and biological roles, functioning as an industrial catalyst (PMC10857267) and an industrial curing agent (PMC11339998, PMC8074592). Biologically, it acts as a corrosion inhibitor (PMC10233832). It has been identified in 38 recorded sources, including building and construction materials such as floors, roofs, stairs, ramps, tents, or canopies. It is found in household cleaning and consumer products, specifically soap detergents, bleaching agents, tobacco smoke filters, cigar cigarettes, and perfumes within detergents and soaps. Additionally, it is associated with food, food processing, and cookware, including meat processing, food preservation, and fermentation processes for beer, wort, wine, or sparkling wine. It is also released from electrical and electronic equipment, such as antennas, coils, auxiliary devices, communication cables or conductors, and conductive bodies characterised by the conductive materials, among 19 other sources.

Regarding its biological activity, modified imidazole (generic) interacts with 26 recorded protein targets, including myoglobin (MB), monomeric sarcosine oxidase (soxA), nitric oxide synthase, inducible (NOS2), and nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase (cobT). In terms of health effects, the compound is associated with inflammation (PMC8009606).</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1H-imidazole</synonym>
    <synonym>1H-Imidazole</synonym>
    <synonym>1H-Imidazole-1-ethanamine, 4,5-dihydro-, 2-nortall-oil alkyl derivs.</synonym>
    <synonym>1H-Imidazole-1-ethanol, 4,5-dihydro-, 2-nortall-oil alkyl derivs.</synonym>
    <synonym>2-Butenediamide, (2E)-, N,N'-bis[2-(4,5-dihydro-2-nortall-oil alkyl-1H-imidazol-1-yl)ethyl] derivs.</synonym>
    <synonym>Amides, C14-18, N-[2-(C13-17-alkyl-4,5-dihydro-1H-imidazol-1-yl)ethyl]</synonym>
    <synonym>Fatty acids, tall-oil, compds. with N-[2-(4,5-dihydro-2-nortall-oilalkyl-1H-imidazol-1-yl)ethyl]tall-oil fatty amides</synonym>
    <synonym>imidazole</synonym>
    <synonym>Imidazole</synonym>
    <synonym>Phenyl, alkyl, hydroxyalkyl substituted imidazole (generic)</synonym>
    <synonym>Phenyl, alkyl, hydroxyalkyl substituted-imidazole (generic)</synonym>
    <synonym>Propanoic acid, 2-hydroxy-, compd. with N-[2-[2-(heptadecenyl)-4,5-dihydro-1H-imidazol-1-yl]ethyl]-2-hydroxypropanamide (1:1)</synonym>
  </synonyms>
  <chemical_formula>C3H4N2</chemical_formula>
  <average_molecular_weight>68.0773</average_molecular_weight>
  <monisotopic_moleculate_weight>68.037448138</monisotopic_moleculate_weight>
  <iupac_name>1H-imidazole</iupac_name>
  <traditional_iupac>imidazole</traditional_iupac>
  <cas_registry_number>259622</cas_registry_number>
  <smiles>N1C=CN=C1</smiles>
  <inchi>InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)</inchi>
  <inchikey>RAXXELZNTBOGNW-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Azoles</class>
    <sub_class>Imidazoles</sub_class>
    <direct_parent>Imidazoles</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>Aromatic heteromonocyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Imidazole</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
    </substituents>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>an aromatic compound</descriptor>
      <descriptor>imidazole</descriptor>
      <descriptor>mancude organic heteromonocyclic parent</descriptor>
      <descriptor>monocyclic heteroarene</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>-0.15</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.21</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.90</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.38e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.15</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>13.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>6.97</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1H-imidazole</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>68.0773</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>68.037448138</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>N1C=CN=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C3H4N2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>RAXXELZNTBOGNW-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>28.68</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>19.01</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>6.56</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
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  <symptoms/>
  <treatment/>
  <drugbank_id>DB03366</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>795</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>773</chemspider_id>
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