N-[(5-Chloro-2-thienyl)methyl]-N-(2,4-dichlorobenzyl)-1H-imidazol-1-amine | C15H12Cl3N3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2JO2
FormulaC15H12Cl3N3S
IUPAC InChI Key
DQVMHZYMRNVOJK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13Cl3N3S/c16-12-2-1-11(14(17)7-12)8-21(20-6-5-19-10-20)9-13-3-4-15(18)22-13/h1-5,7,10H,6,8-9H2
IUPAC Name
Common NameN-[(5-Chloro-2-thienyl)methyl]-N-(2,4-dichlorobenzyl)-1H-imidazol-1-amine
Canonical SMILES (Daylight)
Clc1ccc(c(c1)Cl)CN(N1C=[CH]=[N]=C1)Cc1ccc(s1)Cl
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274882
ChemSpider ID24717081
ChEMBL ID 517347
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1 day, 16:47:11 (hh:mm:ss)

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