NAV

1,2,4-Triazole

Identification

Generic Name
1,2,4-Triazole
DrugBank Accession Number
DB03594
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 69.0653
Monoisotopic: 69.032697111
Chemical Formula
C2H3N3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
1,2,4-triazole / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
1,2,4-triazole (CHEBI:35550)
Affected organisms
Not Available

Chemical Identifiers

UNII
10MS0Y1RDI
CAS number
63598-71-0
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

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
PubChem Compound
9257
PubChem Substance
46507691
ChemSpider
8900
ChEBI
46077
ChEMBL
CHEMBL15571
ZINC
ZINC000005943507
PDBe Ligand
TRI
Wikipedia
1,2,4-Triazole
PDB Entries
1cra / 4mu0

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)9.9Chemaxon
pKa (Strongest Basic)2.48Chemaxon
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/MSsplash10-00di-9000000000-17f145200f4a61d9e496
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-66058d3de90d0a78574c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-7ef48cf0b873de6b42ee
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-dc92ddb749fb735ef0b0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-dafc373c722bb9f43ca9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-6f8cbf739c2cf79f749c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-95.8737832
predicted
DarkChem Lite v0.1.0
[M-H]-95.9339832
predicted
DarkChem Lite v0.1.0
[M-H]-117.321396
predicted
DeepCCS 1.0 (2019)
[M+H]+97.1381832
predicted
DarkChem Lite v0.1.0
[M+H]+96.9708832
predicted
DarkChem Lite v0.1.0
[M+H]+119.69492
predicted
DeepCCS 1.0 (2019)
[M+Na]+96.4304832
predicted
DarkChem Lite v0.1.0
[M+Na]+96.5160832
predicted
DarkChem Lite v0.1.0
[M+Na]+127.8373
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Carbonic anhydrase 2
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52