2-[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]-3H-naphtho[2,1-b]pyran-3-one
Chemical Structure Depiction of
2-[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]-3H-naphtho[2,1-b]pyran-3-one
2-[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]-3H-naphtho[2,1-b]pyran-3-one
Compound characteristics
| Compound ID: | 0657-0042 |
| Compound Name: | 2-[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]-3H-naphtho[2,1-b]pyran-3-one |
| Molecular Weight: | 384.35 |
| Molecular Formula: | C21 H12 N4 O4 |
| Smiles: | C1=C(C(=O)Oc2ccc3ccccc3c12)c1nnc(c2ccc(cc2)[N+]([O-])=O)[nH]1 |
| Stereo: | ACHIRAL |
| logP: | 4.0455 |
| logD: | 3.6164 |
| logSw: | -4.5865 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 87.783 |
| InChI Key: | IRLJKCRAKCEEFC-UHFFFAOYSA-N |