1,2,4-Triazolidine-3,5-dione, 4-phenyl- (CED0152303)

Record Information
Version1.0
Creation Date2026-04-03 15:25:27 UTC
Update Date2026-08-25 01:26:20 UTC
Accession NumberCHEM065440
Identification
Common Name1,2,4-Triazolidine-3,5-dione, 4-phenyl-
ClassSmall Molecule
Description
1,2,4-Triazolidine-3,5-dione, 4-phenyl- is an organic compound with the formula C8H7N3O2 and an average molecular weight of 177.16 g/mol. 1,2,4-Triazolidine-3,5-dione, 4-phenyl- belongs to the triazoles, a subclass of azoles within the organic compounds. This organoheterocyclic compound has been identified in one recorded source, specifically within household cleaning and consumer products used for tobacco product moisture control.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H7N3O2
Average Molecular Mass177.163 g/mol
Monoisotopic Mass177.054 g/mol
CAS Registry Number15988-11-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESO=C1NNC(=O)N1C1=CC=CC=C1
InChI IdentifierInChI=1S/C8H7N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
InChI KeyGOSUFRDROXZXLN-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00vi-3900000000-43fd542d7879baba4ad8Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-99ab34fba94772d3317cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00fr-0900000000-040b50e5940f73d42575Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9100000000-290a0057fe76e3ca47ecNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004l-3900000000-82d2f74b4a3b052b143fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9100000000-f9a3ee413177b313e407Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-47a3d07f0966c29cc5dcNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
977.0Log mg/kg[550:1700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
568Tobacco Product Moisture ControlHousehold cleaning & consumer productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureL,D-transpeptidase 2I6Y9J2Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)0.856341
Sulfhydryl oxidase 1 structureClick to view 3D structureSulfhydryl oxidase 1O00391HumansPredicted (SEA)0.856341
YTH domain-containing family protein 1 structureClick to view 3D structureYTH domain-containing family protein 1Q9BYJ9HumansPredicted (SEA)0.856341
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)7.47353
BDNF/NT-3 growth factors receptor structureClick to view 3D structureBDNF/NT-3 growth factors receptorQ16620HumansPredicted (SEA)542.453
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)108.055
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)713.488
Click to view 3D structureMannose-6-phosphate isomeraseP34949HumansPredicted (SEA)4.7488
Click to view 3D structurePhosphoethanolamine/phosphocholine phosphataseQ8TCT1HumansPredicted (SEA)3.58106
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)744.239
Insulin-like growth factor 1 receptor structureClick to view 3D structureInsulin-like growth factor 1 receptorP08069HumansPredicted (SEA)868.252
Click to view 3D structureHexokinaseQ38C41Trypanosoma bruceiPredicted (SEA)4.35956
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)234.949
DNA dC->dU-editing enzyme APOBEC-3G structureClick to view 3D structureDNA dC->dU-editing enzyme APOBEC-3GQ9HC16HumansPredicted (SEA)7.86277
Thioredoxin reductase structureClick to view 3D structureThioredoxin reductaseP0A9P4Escherichia coli (strain K12)Predicted (SEA)1.55698
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)36.9005
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)52.159
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)1007.76
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)13.8572
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)633.693
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)425.757
Click to view 3D structureAldehyde dehydrogenase 1A1P51647Rattus norvegicusPredicted (SEA)1.16774
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)337.71
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)790.092
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)652.844
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available