3-(4-Methylphenyl)-5-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole | C15H12N4O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TDIY
FormulaC15H12N4O2S2
IUPAC InChI Key
HYZURWAWNCNYLM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13N4O2S2/c1-10-6-8-11(9-7-10)14-16-15(18-17-14)23-22-13-5-3-2-4-12(13)19(20)21/h2-9,17H,1H3,(H,20,21)
IUPAC Name
Common Name3-(4-Methylphenyl)-5-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole
Canonical SMILES (Daylight)
Cc1ccc(cc1)C1=[N]=[C](=NN1)SSc1ccccc1[N+](=O)[O-]
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338928
ChemSpider ID31120482
ChEMBL ID 2230003
Visibility Public
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NMR Parameters

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 23:42:07 (hh:mm:ss)

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