1-(2-Methylphenyl)-1H-1,2,3-triazole-4-carbaldehyde | C10H11N3O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FORV
FormulaC10H11N3O
IUPAC InChI Key
UDVNAZBWBMHKPK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11N3O/c1-8-4-2-3-5-10(8)13-6-9(7-14)11-12-13/h2-5,7,12H,6H2,1H3
IUPAC Name
Common Name1-(2-Methylphenyl)-1H-1,2,3-triazole-4-carbaldehyde
Canonical SMILES (Daylight)
O=CC1=NNN(C1)c1ccccc1C
Number of atoms25
Net Charge2
Forcefieldmultiple
Molecule ID78960
ChemSpider ID26618845
ChEMBL ID 1823303
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

The request failed:

X-Ray - Docking Files

The request failed:

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time2:21:36 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use