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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL543
CHEMBL543
Compound Name 1-METHYLIMIDAZOLE
ChEMBL Synonyms N-Methylimidazole
Max Phase 0
Trade Names
Molecular Formula C4H6N2

Additional synonyms for CHEMBL543 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1ccnc1
Standard InChI InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
Standard InChI Key MCTWTZJPVLRJOU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL543

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
82.1 82.0531 -0.08 0 17.82 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.35 -.09 -.37 1 6 0.43

Structural Alerts

There are no structural alerts for CHEMBL543

Compound Cross References

ChemSpider ChemSpider:MCTWTZJPVLRJOU-UHFFFAOYSA-N
PubChem SID: 11111495 SID: 251919921 SID: 50106674 SID: 90340868
Wikipedia 1-Methylimidazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL543



ACToR 616-47-7 110069-11-9
BindingDB 7884
Brenda 69013 4464 112573 90544
ChEBI 113454
eMolecules 476462
EPA CompTox Dashboard DTXSID6052291
FDA SRS P4617QS63Y
IBM Patent System 461740E8C2D84DF2B564810BE6C68453
Mcule MCULE-1857627459
MolPort MolPort-000-157-227
Nikkaji J1.664K
NMRShiftDB 9750
PubChem 1390
PubChem: Thomson Pharma 15146303
SureChEMBL SCHEMBL20112
ZINC ZINC000006165925

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