5-Phenyl[1,2,4]triazolo[1,5-c]pyrimidin-2-amine | C11H9N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S536
FormulaC11H9N5
IUPAC InChI Key
FHKRFUIRXMJBBC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H10N5/c12-11-14-9-6-7-13-10(16(9)15-11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,15)
IUPAC Name
Common Name5-Phenyl[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
Canonical SMILES (Daylight)
N[C]1=NN2C(=[N]=1)C=[CH]=[N]=C2c1ccccc1
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID71880
ChemSpider ID23119698
ChEMBL ID 21988
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time12:37:40 (hh:mm:ss)

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