N-(4H-1,2,4-Triazol-4-yl)isonicotinamide | C8H7N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YHZR
FormulaC8H7N5O
IUPAC InChI Key
PVASOBIAKXNQRN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H8N5O/c14-8(7-1-3-9-4-2-7)12-13-5-10-11-6-13/h1,3-6H,2H2,(H,12,14)
IUPAC Name
N-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
Common NameN-(4H-1,2,4-Triazol-4-yl)isonicotinamide
Canonical SMILES (Daylight)
O=C(C1=CC=[N]=[CH]=C1)Nn1cnnc1
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID52869
ChemSpider ID2493785
ChEMBL ID 1327023
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 Time2 days, 15:50:00 (hh:mm:ss)

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