| Molecule Type | heteromolecule |
| Residue Name (RNME) | Z8FM |
| Formula | C14H15N5 |
| IUPAC InChI Key | BGYZHUVKUMVRNQ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C14H15N5/c1-3-11-5-4-6-12(8-11)18-13-7-10(2)17-14-15-9-16-19(13)14/h4-9,18H,3H2,1-2H3 |
| IUPAC Name | N-(3-ethylphenyl)-5-methyl-[1,2,4]triazolo[5,1-b]pyrimidin-7-amine |
| Common Name | N-(3-Ethylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine |
| Canonical SMILES (Daylight) | CCc1cccc(c1)NC1=CC(=[N]=[C]2=[N]=[CH]=NN12)C |
| Number of atoms | 34 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 279387 |
| ChemSpider ID | 4469389 |
| ChEMBL ID | 1327903 |
| Visibility | Public |
| Molecule Tags |
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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 | |
| 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 | |||||
| Current Processing State | Completed |
| Total Processing Time | 34 days, 22:59:59 (hh:mm:ss) |
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