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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL84963
CHEMBL84963
Compound Name BENZOTRIAZOLE
ChEMBL Synonyms 1H-Benzotriazole | Benzotriazole | 1H-Benzo[D][1,2,3]Triazole
Max Phase 0
Trade Names
Molecular Formula C6H5N3

Additional synonyms for CHEMBL84963 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1ccc2[nH]nnc2c1
Standard InChI InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
Standard InChI Key QRUDEWIWKLJBPS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL84963

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
119.1 119.0483 1.43 0 41.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.38 1.17 1.44 1.4 2 9 0.57

Structural Alerts

There are no structural alerts for CHEMBL84963

Compound Cross References

ChemSpider ChemSpider:QRUDEWIWKLJBPS-UHFFFAOYSA-N
PubChem SID: 144208699 SID: 144213251 SID: 17390018
Wikipedia Benzotriazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL84963



ACToR 115773-98-3 27556-51-0 273-02-9
Brenda 51473 89456 136745
ChEBI 75331
eMolecules 480215
EPA CompTox Dashboard DTXSID6020147
FDA SRS 86110UXM5Y
IBM Patent System 0D29B893D875542542E0A2327F338D58 9A2BFE0558B42060EFF8B1E543FA067D
Mcule MCULE-2848618742
MolPort MolPort-000-151-332
Nikkaji J4.709K J259.309B
NMRShiftDB 30096608
PDBe 0CT
PubChem 7220
PubChem: Thomson Pharma 15218870 16361286
SureChEMBL SCHEMBL8956
ZINC ZINC000000332008

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/QRUDEWIWKLJBPS-UHFFFAOYSA-N spacer
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