N-(4,5-Dihydro-1H-imidazol-2-ylmethyl)-2-(1-methyl-1H-1,2,4-triazol-5-yl)aniline | C13H16N6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WNJF
FormulaC13H16N6
IUPAC InChI Key
PQDQNUQTCBVXHM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H16N6/c1-19-13(17-9-18-19)10-4-2-3-5-11(10)16-8-12-14-6-7-15-12/h2-5,9,16H,6-8H2,1H3,(H,14,15)
IUPAC Name
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline
Common NameN-(4,5-Dihydro-1H-imidazol-2-ylmethyl)-2-(1-methyl-1H-1,2,4-triazol-5-yl)aniline
Canonical SMILES (Daylight)
CN1N=[CH]=[N]=C1c1c(NCC2=NCCN2)cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303984
ChemSpider ID11429221
ChEMBL ID 18069
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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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) 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 Time1 day, 9:26:27 (hh:mm:ss)

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