C20H17N5O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JEOD
FormulaC20H17N5O3S
IUPAC InChI Key
CLXLJCMGZNLUGO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17N5O3S/c1-27-15-6-4-14(5-7-15)18(26)13-29-20-24-23-19(17-11-21-8-9-22-17)25(20)12-16-3-2-10-28-16/h2-11H,12-13H2,1H3
IUPAC Name
2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)C(=O)CSc1nnc(n1Cc1ccco1)[C]1=[CH]=[N]=CC=[N]=1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937103
ChEMBL ID 1550298
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:06:01 (hh:mm:ss)

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