2-{[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]methylimidazo[1,2-a]pyrimidine | C14H11N7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CWWC
FormulaC14H11N7S
IUPAC InChI Key
HJVYTHNAZUUTKI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12N7S/c1-2-5-12(6-3-1)21-14(17-18-19-21)22-10-11-9-20-8-4-7-15-13(20)16-11/h1-8H,9-10H2
IUPAC Name
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
Common Name2-{[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]methylimidazo[1,2-a]pyrimidine
Canonical SMILES (Daylight)
c1ccc(cc1)n1nnnc1SC[C]1=[N]=[C]2=[N]=CC=CN2C=1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249403
ChemSpider ID642727
ChEMBL ID 1625974
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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Current Processing StateCompleted
Total Processing Time1 day, 6:08:54 (hh:mm:ss)

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