Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE
- DrugBank Accession Number
- DB08062
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE (DB08062)
- Weight
- Average: 225.698
Monoisotopic: 225.012745668 - Chemical Formula
- C9H8ClN3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UProthrombin 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
- Adverse Effects
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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 phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Triazoles
- Direct Parent
- Phenyl-1,2,4-triazoles
- Alternative Parents
- Chlorobenzenes / Alkylarylthioethers / Aryl chlorides / Heteroaromatic compounds / Sulfenyl compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Hydrocarbon derivatives
- Substituents
- Alkylarylthioether / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Aryl thioether / Azacycle / Benzenoid / Chlorobenzene / Halobenzene / Heteroaromatic compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YXVAYMRODBYXIQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)
- IUPAC Name
- 3-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole
- SMILES
- CSC1=NN=C(N1)C1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449127
- PubChem Substance
- 99444533
- ChemSpider
- 395744
- ChEMBL
- CHEMBL225664
- ZINC
- ZINC000018004728
- PDBe Ligand
- L03
- PDB Entries
- 1wbg
Clinical Trials
- Clinical Trials
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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 0.258 mg/mL ALOGPS logP 2.53 ALOGPS logP 2.84 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 8.42 Chemaxon pKa (Strongest Basic) 1.74 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 2 Chemaxon Refractivity 71.37 m3·mol-1 Chemaxon Polarizability 22.66 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9533 Caco-2 permeable + 0.551 P-glycoprotein substrate Non-substrate 0.8206 P-glycoprotein inhibitor I Non-inhibitor 0.9432 P-glycoprotein inhibitor II Non-inhibitor 0.9762 Renal organic cation transporter Non-inhibitor 0.7989 CYP450 2C9 substrate Non-substrate 0.8475 CYP450 2D6 substrate Non-substrate 0.8553 CYP450 3A4 substrate Non-substrate 0.6641 CYP450 1A2 substrate Inhibitor 0.8785 CYP450 2C9 inhibitor Non-inhibitor 0.5671 CYP450 2D6 inhibitor Non-inhibitor 0.9428 CYP450 2C19 inhibitor Inhibitor 0.7306 CYP450 3A4 inhibitor Non-inhibitor 0.8819 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6097 Ames test Non AMES toxic 0.6473 Carcinogenicity Non-carcinogens 0.8602 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5149 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9565 hERG inhibition (predictor II) Non-inhibitor 0.9493
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-1920000000-e4e28ffbd5b57779ee30 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-34dc313da6f6a92dd6ae Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0290000000-f602d714e748788d877f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0290000000-069298143d0a37c9e355 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00ai-9870000000-23f0427b037a1fb6944a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01p9-4900000000-7ae6d793814657afec96 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-d9d85edbbaff8ace8cbd Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 143.11903 predictedDeepCCS 1.0 (2019) [M+H]+ 145.47702 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.22142 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
- Specific Function
- Calcium ion binding
- Gene Name
- F2
- Uniprot ID
- P00734
- Uniprot Name
- Prothrombin
- Molecular Weight
- 70036.295 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:28 / Updated at June 12, 2020 16:52