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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL232801
CHEMBL232801
Compound Name AMITROLE
ChEMBL Synonyms Amitrole
Max Phase 0
Trade Names
Molecular Formula C2H4N4

Additional synonyms for CHEMBL232801 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc[nH]n1
Standard InChI InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
Standard InChI Key KLSJWNVTNUYHDU-UHFFFAOYSA-N

Sources

  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL232801

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
84.1 84.0436 -0.64 0 67.59 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.24 4.43 -.87 -.87 1 6 0.44

Structural Alerts

There are 1 structural alerts for CHEMBL232801. To view alerts please click here.

Compound Cross References

HRAC F3 - BLEACHING: INHIBITION OF CAROTENOID BIOSYNTHESIS (UNKNOWN TARGET)
F31 - TRIAZOLE
F311 - AMITROLE
ChemSpider ChemSpider:KLSJWNVTNUYHDU-UHFFFAOYSA-N
PubChem SID: 144208980 SID: 144213308 SID: 26750054 SID: 47193690
Wikipedia 3-Amino-1,2,4-triazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL232801



ACToR 11121-00-9 65312-61-0
BindingDB 50204936 181126
Brenda 20121 129664 2242 22086 1815
ChEBI 40036
eMolecules 1970437 545188 477255
EPA CompTox Dashboard DTXSID0020076
FDA SRS ZF80H5GXUF
IBM Patent System 67815F8BBF926D694300F2DBCF7D04E4 675F2745905F0C605A2A8465A36823D7 42DF4EBA394E17A5D9FB7495743D87B7 068D00D47817ED8C347BE0C359730C9F 2F89079C2D3543EF692270850198E9F3 F3F3B9CE0643B7D2E3E0D1E916B6CE5D
KEGG Ligand C11261
LINCS LSM-4595
Mcule MCULE-6203622976
MolPort MolPort-000-929-451 MolPort-001-789-508 MolPort-002-344-343
Nikkaji J2.345K
PDBe 3TR
PubChem 1639
PubChem: Thomson Pharma 15242805 16201463 16213768
SureChEMBL SCHEMBL28481
ZINC ZINC000016889962

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