5-(4-Methoxyphenyl)-3-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-1H-1,2,4-triazole | C13H12N6O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)20XT
FormulaC13H12N6O3S
IUPAC InChI Key
GCDSUCZIRZHZHU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H13N6O3S/c1-18-7-14-11(19(20)21)12(18)23-13-15-10(16-17-13)8-3-5-9(22-2)6-4-8/h3-7,16H,1-2H3,(H,20,21)
IUPAC Name
N-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide 3-(4-methoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-2H-1,2,4-triazole N-[5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine
Common Name5-(4-Methoxyphenyl)-3-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-1H-1,2,4-triazole
Canonical SMILES (Daylight)
COc1ccc(cc1)C1=[N]=[C](=NN1)SC1=[C](=[N]=CN1C)[N+](=O)[O-]
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335625
ChemSpider ID323679
ChEMBL ID 1978661
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 0:57:23 (hh:mm:ss)

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