1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
Formula:C19H15N9O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide |
| MolecularFormula | C19H15N9O4S |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2cc([N+]([O-])=O)ccc2)=O)c1CSc1ccccc1 |
| InChI | InChI=1S/C19H15N9O4S/c20-17-18(25-32-24-17)27-15(11-33-14-7-2-1-3-8-14)16(22-26-27)19(29)23-21-10-12-5-4-6-13(9-12)28(30)31/h1-10H,11H2,(H2,20,24)(H,23,29) |
| InChIK | IJNSMQFBFSHOKI-UHFFFAOYSA-N |
| TotalMolweight | 465.453 |
| Molweight | 465.453 |
| MonoisotopicMass | 465.096771 |
| CLogP | 2.7892 |
| CLogS | -4.341 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 343.88 |
| Relative PSA | 0.47706 |
| PolarSurfaceArea | 208.23 |
| Druglikeness | -2.7951 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
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