12700 <common-name>1H-Benzotriazole, 4(or 5)-methyl-</common-name> <description nil="true"/> <cas>29385-43-1</cas> <pubchem-id>25902</pubchem-id> <chemical-formula>C7H7N3</chemical-formula> <weight>159.19</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">2016-05-19T03:41:40Z</created-at> <updated-at type="dateTime">2026-04-17T19:53:02Z</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>CN1N=NC2=CC=CC=C12</moldb-smiles> <moldb-formula>C7H7N3</moldb-formula> <moldb-inchi>InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3</moldb-inchi> <moldb-inchikey>HXQHRUJXQJEGER-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">133.154</moldb-average-mass> <moldb-mono-mass type="decimal">133.063997237</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>24133</chemspider-id> <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>CHEM011595</chemdb-id> <dsstox-id>DTXSID40158150</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>EAWAG</stoff-ident-origin> <stoff-ident-id>SI00000518</stoff-ident-id> <susdat-id>NS00000460</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>30.71</moldb-polar-surface-area> <moldb-refractivity>49.274100000000004</moldb-refractivity> <moldb-polarizability>13.562200671106961</moldb-polarizability> <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>0.5195935666860317</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>0.99</moldb-alogps-logp> <moldb-alogps-logs>-1.63</moldb-alogps-logs> <moldb-alogps-solubility>3.10e+00 g/l</moldb-alogps-solubility> </compound>