4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C16H12FN3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)K1PN
FormulaC16H12FN3O2S
IUPAC InChI Key
ZUPPEAAJSNIYNW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12FN3O2S/c17-11-3-1-10(2-4-11)15-18-19-16(23)20(15)12-5-6-13-14(9-12)22-8-7-21-13/h1-6,9H,7-8H2,(H,19,23)
IUPAC Name
Common Name4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Canonical SMILES (Daylight)
Fc1ccc(cc1)c1nnc(S)n1c1ccc2c(c1)OCCO2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326139
ChemSpider ID1532694
ChEMBL ID 1488694
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 14:38:56 (hh:mm:ss)

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