3-Methyl-7-(1-piperidinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine | C10H14N6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WXST
FormulaC10H14N6
IUPAC InChI Key
FUEBYZJQMZZOBE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H15N6/c1-15-9-8(13-14-15)10(12-7-11-9)16-5-3-2-4-6-16/h7,14H,2-6H2,1H3
IUPAC Name
3-methyl-7-piperidin-1-yltriazolo[4,5-e]pyrimidine
Common Name3-Methyl-7-(1-piperidinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
Canonical SMILES (Daylight)
CN1N=[N]=[C]2=[C](=[N]=[CH]=[N]=C12)N1CCCCC1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID166595
ChemSpider ID5746174
ChEMBL ID 1512894
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time3:20:25 (hh:mm:ss)

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