C18H19N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LBMS
FormulaC18H19N5O
IUPAC InChI Key
KQDNUZMGJAURJN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N5O/c1-11-4-6-14(7-5-11)20-18(24)16-17(19)23(22-21-16)15-9-12(2)8-13(3)10-15/h4-10H,19H2,1-3H3,(H,20,24)
IUPAC Name
5-amino-1-(3,5-dimethylphenyl)-N-(4-methylphenyl)triazole-4-carboxamide
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)NC(=O)[C]1=[N]=NN(C=1N)c1cc(C)cc(c1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719541
ChEMBL ID 1332362
Visibility Public
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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 Time1:28:43 (hh:mm:ss)

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