4-[1-(3-Methylbenzyl)-1H-1,2,3-triazol-4-yl]phenol | C16H15N3O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z5GN
FormulaC16H15N3O
IUPAC InChI Key
LAVNGOBXNCKWAZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H17N3O/c1-12-3-2-4-13(9-12)10-19-11-16(17-18-19)14-5-7-15(20)8-6-14/h2-9,18,20H,10-11H2,1H3
IUPAC Name
Common Name4-[1-(3-Methylbenzyl)-1H-1,2,3-triazol-4-yl]phenol
Canonical SMILES (Daylight)
Oc1ccc(cc1)C1=NNN(C1)Cc1cc(ccc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320093
ChemSpider ID26368895
ChEMBL ID 1288976
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

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 Time1 day, 10:50:14 (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