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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassAzoles
SubclassTriazoles
Direct parentPhenyltriazoles
Alternative parentsChlorobenzenes; Aryl Chlorides; Thioethers; Polyamines; Organochlorides
Substituentschlorobenzene; aryl chloride; benzene; aryl halide; polyamine; thioether; organochloride; organohalogen; organonitrogen compound
Classification descriptionThis compound belongs to the phenyltriazoles. These are organic aromatic compounds containing a phenyl group sustituted with a triazole ring.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
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 substrate Non-inhibitor 0.5671
CYP450 2D6 substrate Non-inhibitor 0.9428
CYP450 2C19 substrate Inhibitor 0.7306
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.58e-01 g/lALOGPS
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 area41.57ChemAxon
rotatable bond count2ChemAxon
refractivity71.37ChemAxon
polarizability22.66ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound449127
PubChem Substance99444533
ChemSpider395744
HETL03
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