3-Methyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]butanamide | C10H17N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GBVH
FormulaC10H17N4O
IUPAC InChI Key
DAJFJUCANOBQBS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H18N4O/c1-9(2)6-10(15)12-4-3-5-14-8-11-7-13-14/h7-9H,3-6H2,1-2H3,(H,12,15)
IUPAC Name
Common Name3-Methyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]butanamide
Canonical SMILES (Daylight)
CC(CC(=O)NCCCn1ncnc1)C
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID261835
ChemSpider ID26058491
ChEMBL ID 3462237
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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