N-(4-Methylphenyl)-3-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine | C15H12N6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DBN6
FormulaC15H12N6S
IUPAC InChI Key
KURIGBLIMFSNHA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13N6S/c1-10-2-4-12(5-3-10)17-14-20-21-13(18-19-15(21)22-14)11-6-8-16-9-7-11/h2-6,8-9H,7H2,1H3,(H,17,20)
IUPAC Name
Common NameN-(4-Methylphenyl)-3-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
Canonical SMILES (Daylight)
Cc1ccc(cc1)Nc1nn2c(s1)nnc2C1=CC=[N]=[CH]=C1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299038
ChemSpider ID58115639
ChEMBL ID 3329557
Visibility Public
Molecule Tags

Format

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 6:40:12 (hh:mm:ss)

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