C19H14Cl2N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X0RG
FormulaC19H14Cl2N5OS
IUPAC InChI Key
WJHCIHDFLMOZGH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H15Cl2N5OS/c1-11-15(12(2)27-25-11)10-28-19-24-23-18(13-5-7-22-8-6-13)26(19)14-3-4-16(20)17(21)9-14/h3-9H,10H2,1-2H3
IUPAC Name
4-[4-(3,4-dichlorophenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Common Name
Canonical SMILES (Daylight)
Clc1cc(ccc1Cl)n1c(SCc2c(C)noc2C)nnc1c1ccncc1
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1719499
ChEMBL ID 1331471
Visibility Public
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1H NMR Spectrum

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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 Time2:38:09 (hh:mm:ss)

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