5-Amino-1-phenyl-1H-1,2,3-triazole-4-carboxamide | C9H9N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)56PL
FormulaC9H9N5O
IUPAC InChI Key
BLYUMSJIMSTLEJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H11N5O/c10-8-7(9(11)15)12-13-14(8)6-4-2-1-3-5-6/h1-5,8,13H,10H2,(H2,11,15)
IUPAC Name
5-amino-1-phenyltriazole-4-carboxamide
Common Name5-Amino-1-phenyl-1H-1,2,3-triazole-4-carboxamide
Canonical SMILES (Daylight)
NC(=O)[C]1=[N]=NN(C=1N)c1ccccc1
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID69590
ChemSpider ID222041
ChEMBL ID 1881806
Visibility Public
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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 Time10 days, 18:59:21 (hh:mm:ss)

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