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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy1,2,4-Triazole
Identification
- Name
- 1,2,4-Triazole
- Accession Number
- DB03594 (EXPT03109)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
Structure for 1,2,4-Triazole (DB03594)
- 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
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UCarbonic anhydrase 2 Not Available Humans - 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
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
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
Property Value Source Water Solubility 569.0 mg/mL ALOGPS logP -0.8 ALOGPS logP -0.41 ChemAxon logS 0.92 ALOGPS pKa (Strongest Acidic) 9 ChemAxon pKa (Strongest Basic) 2.47 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 41.57 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 18.92 m3·mol-1 ChemAxon Polarizability 5.94 Å3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 0.9971 Blood Brain Barrier + 0.9824 Caco-2 permeable + 0.5321 P-glycoprotein substrate Non-substrate 0.7929 P-glycoprotein inhibitor I Non-inhibitor 0.9717 P-glycoprotein inhibitor II Non-inhibitor 0.9853 Renal organic cation transporter Non-inhibitor 0.8009 CYP450 2C9 substrate Non-substrate 0.8976 CYP450 2D6 substrate Non-substrate 0.9035 CYP450 3A4 substrate Non-substrate 0.8119 CYP450 1A2 substrate Non-inhibitor 0.9089 CYP450 2C9 inhibitor Non-inhibitor 0.9489 CYP450 2D6 inhibitor Non-inhibitor 0.9624 CYP450 2C19 inhibitor Non-inhibitor 0.9526 CYP450 3A4 inhibitor Non-inhibitor 0.8859 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8445 Ames test Non AMES toxic 0.8025 Carcinogenicity Non-carcinogens 0.8166 Biodegradation Not ready biodegradable 0.6566 Rat acute toxicity 1.9038 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9049 hERG inhibition (predictor II) Non-inhibitor 0.9763
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not 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
- Humans
- 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
- 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]
- 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 November 02, 2018 05:37