2-(4-Chlorophenyl)-5,6-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol | C13H11ClN4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0454
FormulaC13H11ClN4O
IUPAC InChI Key
KRKAWBJXDNBMJT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H11ClN4O/c1-7-8(2)15-13-16-11(17-18(13)12(7)19)9-3-5-10(14)6-4-9/h3-6,19H,1-2H3
IUPAC Name
Common Name2-(4-Chlorophenyl)-5,6-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
Canonical SMILES (Daylight)
Clc1ccc(cc1)[C]1=NN2[C](=[N]=1)=[N]=C(C(=C2O)C)C
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID165958
ChemSpider ID21344922
ChEMBL ID 1466392
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time3:53:28 (hh:mm:ss)

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