C21H17N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KSRL
FormulaC21H17N5
IUPAC InChI Key
HZHZUUIYLXEPAL-JXMROGBWSA-N
IUPAC InChI
InChI=1S/C21H17N5/c1-3-8-17(9-4-1)10-7-15-26-21(19-16-22-13-14-23-19)24-20(25-26)18-11-5-2-6-12-18/h1-14,16H,15H2/b10-7+
IUPAC Name
2-[5-phenyl-2-(3-phenylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine 2-[5-phenyl-2-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-3-yl]pyrazine
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)/C=C/CN1N=[C](=[N]=C1[C]1=[N]=CC=[N]=[CH]=1)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741593
ChEMBL ID 1977330
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
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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 Time5:04:05 (hh:mm:ss)

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