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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:49:54 UTC
Update Date2025-03-25 00:50:02 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02178332
Frequency0.5
Structure
Chemical FormulaC12H13N3O2S
Molecular Mass263.0728
SMILESCn1c(Cc2ccccc2)nnc1SCC(=O)O
InChI KeyJBADIAAIHVTSEM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganosulfur compounds
Classthioethers
Subclass aryl thioethers
Direct Parent aryl thioethers
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • alkylarylthioethers
  • azacyclic compounds
  • benzene and substituted derivatives
  • carbonyl compounds
  • carboxylic acids
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • sulfenyl compounds
  • triazoles
    • Substituents
  • triazole
  • monocyclic benzene moiety
  • carbonyl group
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • alkylarylthioether
  • carboxylic acid derivative
  • aryl thioether
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • organoheterocyclic compound
  • azole
  • sulfenyl compound
  • 1,2,4-triazole
  • azacycle
  • heteroaromatic compound
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • organooxygen compound