1-(2-Benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-ethanone | C15H14N4OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RXZB
FormulaC15H14N4OS
IUPAC InChI Key
ZUVWWXDPWJCBNW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14N4OS/c1-10-13(11(2)20)8-16-14-17-15(18-19(10)14)21-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
IUPAC Name
1-[7-methyl-2-(phenylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
Common Name1-(2-Benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-ethanone
Canonical SMILES (Daylight)
CC(=O)C1=C(N2[C](=[N]=C1)=[N]=[C](=N2)SCc1ccccc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID322365
ChemSpider ID2414358
ChEMBL ID 1376011
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time21 days, 11:11:38 (hh:mm:ss)

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