1,2,4-Triazole

Identification

Name
1,2,4-Triazole
Accession Number
DB03594  (EXPT03109)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
10MS0Y1RDI
CAS number
63598-71-0
Weight
Average: 69.0653
Monoisotopic: 69.032697111
Chemical Formula
C2H3N3
InChI Key
NSPMIYGKQJPBQR-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not 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 References
Not Available
External Links
PubChem Compound
9257
PubChem Substance
46507691
ChemSpider
8900
ChEBI
46077
ChEMBL
CHEMBL15571
HET
TRI
Wikipedia
1,2,4-Triazole
PDB Entries
1cra / 4mu0

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Triazoles
Direct Parent
Triazoles
Alternative Parents
Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Heteroaromatic compound / 1,2,4-triazole / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound / Aromatic heteromonocyclic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
1,2,4-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 in...
Gene Name
CA2
Uniprot ID
P00918
Uniprot Name
Carbonic anhydrase 2
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 December 01, 2017 15:16