Identification
Name1,2,4-Triazole
Accession NumberDB03594  (EXPT03109)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNII10MS0Y1RDI
CAS number63598-71-0
WeightAverage: 69.0653
Monoisotopic: 69.032697111
Chemical FormulaC2H3N3
InChI KeyNSPMIYGKQJPBQR-UHFFFAOYSA-N
InChI
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
IUPAC Name
1H-1,2,4-triazole
SMILES
N1C=NC=N1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Carbonic anhydrase 2ProteinunknownNot AvailableHumanP00918 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis Reference

Franco Gozzo, Pier M. Boschi, Angelo Longoni, "Phosphoric esters derived from 1,2,4-triazole having an insecticidal, nematocidal and acaricidal action, and their preparation." U.S. Patent US4400517, issued August, 1954.

US4400517
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility569.0 mg/mLALOGPS
logP-0.8ALOGPS
logP-0.41ChemAxon
logS0.92ALOGPS
pKa (Strongest Acidic)9ChemAxon
pKa (Strongest Basic)2.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.57 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity18.92 m3·mol-1ChemAxon
Polarizability5.94 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9971
Blood Brain Barrier+0.9824
Caco-2 permeable+0.5321
P-glycoprotein substrateNon-substrate0.7929
P-glycoprotein inhibitor INon-inhibitor0.9717
P-glycoprotein inhibitor IINon-inhibitor0.9853
Renal organic cation transporterNon-inhibitor0.8009
CYP450 2C9 substrateNon-substrate0.8976
CYP450 2D6 substrateNon-substrate0.9035
CYP450 3A4 substrateNon-substrate0.8119
CYP450 1A2 substrateNon-inhibitor0.9089
CYP450 2C9 inhibitorNon-inhibitor0.9489
CYP450 2D6 inhibitorNon-inhibitor0.9624
CYP450 2C19 inhibitorNon-inhibitor0.9526
CYP450 3A4 inhibitorNon-inhibitor0.8859
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8445
Ames testNon AMES toxic0.8025
CarcinogenicityNon-carcinogens0.8166
BiodegradationNot ready biodegradable0.6566
Rat acute toxicity1.9038 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9049
hERG inhibition (predictor II)Non-inhibitor0.9763
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassAzoles
Direct ParentTriazoles
Alternative ParentsHeteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
SubstituentsHeteroaromatic compound / 1,2,4-triazole / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound / Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors1,2,4-triazole (CHEBI:35550 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye. Contributes to intracellular pH regulation in the duodenal upper villous epithelium during proton-coupled peptide absorption. Stimulates the chloride-bicarbonate ex...
Gene Name:
CA2
Uniprot ID:
P00918
Molecular Weight:
29245.895 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:48