5-(5-Chloro-1-pentyn-1-yl)-1-[(2-hydroxyethoxy)methyl]-1H-1,2,4-triazole-3-carboxamide | C11H15ClN4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4E66
FormulaC11H15ClN4O3
IUPAC InChI Key
HNNWOTSWNBROEP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H15ClN4O3/c12-5-3-1-2-4-9-14-11(10(13)18)15-16(9)8-19-7-6-17/h17H,1,3,5-8H2,(H2,13,18)
IUPAC Name
Common Name5-(5-Chloro-1-pentyn-1-yl)-1-[(2-hydroxyethoxy)methyl]-1H-1,2,4-triazole-3-carboxamide
Canonical SMILES (Daylight)
OCCOCN1N=[C](=[N]=C1C#CCCCCl)C(=O)N
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274810
ChemSpider ID24689831
ChEMBL ID 455069
Visibility Public
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Format

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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, 12:07:15 (hh:mm:ss)

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