3-Furan-2-yl-6-o-tolyloxymethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | C15H12N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)74ZV
FormulaC15H12N4O2S
IUPAC InChI Key
DUYYIEZEUZCLIF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H12N4O2S/c1-10-5-2-3-6-11(10)21-9-13-18-19-14(12-7-4-8-20-12)16-17-15(19)22-13/h2-8H,9H2,1H3
IUPAC Name
3-furan-2-yl-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Common Name3-Furan-2-yl-6-o-tolyloxymethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Canonical SMILES (Daylight)
Cc1ccccc1OCc1sc2n(n1)c(nn2)c1ccco1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298786
ChemSpider ID4962520
ChEMBL ID 3311081
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time1 day, 20:36:13 (hh:mm:ss)

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