3-Methyl-6-(1-pyrrolidinyl)[1,2,4]triazolo[3,4-a]phthalazine | C14H15N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D71B
FormulaC14H15N5
IUPAC InChI Key
GHQQTQQTYQJHAK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N5/c1-10-15-16-13-11-6-2-3-7-12(11)14(17-19(10)13)18-8-4-5-9-18/h2-3,6-7H,4-5,8-9H2,1H3
IUPAC Name
3-methyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine
Common Name3-Methyl-6-(1-pyrrolidinyl)[1,2,4]triazolo[3,4-a]phthalazine
Canonical SMILES (Daylight)
Cc1nnc2n1nc(N1CCCC1)c1c2cccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299064
ChemSpider ID20247705
ChEMBL ID 3330761
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 Time1 day, 18:52:34 (hh:mm:ss)

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