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Identification
Name3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE
Accession NumberDB08062
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 225.698
Monoisotopic: 225.012745668
Chemical FormulaC9H8ClN3S
InChI KeyYXVAYMRODBYXIQ-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenyl-1,3,4-triazoles. These are organic compounds containing a 1,3,4-triazole substituted by a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTriazoles
Direct ParentPhenyl-1,3,4-triazoles
Alternative Parents
Substituents
  • Phenyl-1,3,4-triazole
  • Phenyl-1,2,4-triazole
  • Alkylarylthioether
  • Halobenzene
  • Chlorobenzene
  • Benzenoid
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9533
Caco-2 permeable+0.551
P-glycoprotein substrateNon-substrate0.8206
P-glycoprotein inhibitor INon-inhibitor0.9432
P-glycoprotein inhibitor IINon-inhibitor0.9762
Renal organic cation transporterNon-inhibitor0.7989
CYP450 2C9 substrateNon-substrate0.8475
CYP450 2D6 substrateNon-substrate0.8553
CYP450 3A4 substrateNon-substrate0.6641
CYP450 1A2 substrateInhibitor0.8785
CYP450 2C9 substrateNon-inhibitor0.5671
CYP450 2D6 substrateNon-inhibitor0.9428
CYP450 2C19 substrateInhibitor0.7306
CYP450 3A4 substrateNon-inhibitor0.8819
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6097
Ames testNon AMES toxic0.6473
CarcinogenicityNon-carcinogens0.8602
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5149 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9565
hERG inhibition (predictor II)Non-inhibitor0.9493
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.258 mg/mLALOGPS
logP2.53ALOGPS
logP2.84ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.42ChemAxon
pKa (Strongest Basic)1.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.57 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity71.37 m3·mol-1ChemAxon
Polarizability22.66 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Prothrombin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Prothrombin P00734 Details

References:

  1. 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. Pubmed

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Drug created on September 15, 2010 15:28 / Updated on September 16, 2013 18:08