1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
Formula:C21H19N9O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide |
| MolecularFormula | C21H19N9O4S |
| Smiles | NC(COc1ccc(/C=N\NC(c2c(CSc3ccccc3)n(-c3nonc3N)nn2)=O)cc1)=O |
| InChI | InChI=1S/C21H19N9O4S/c22-17(31)11-33-14-8-6-13(7-9-14)10-24-26-21(32)18-16(12-35-15-4-2-1-3-5-15)30(29-25-18)20-19(23)27-34-28-20/h1-10H,11-12H2,(H2,22,31)(H2,23,27)(H,26,32) |
| InChIK | CESJLSFAZCGYHM-UHFFFAOYSA-N |
| TotalMolweight | 493.507 |
| Molweight | 493.507 |
| MonoisotopicMass | 493.128071 |
| CLogP | 2.373 |
| CLogS | -3.75 |
| H Acceptors | 13 |
| H Donors | 3 |
| TotalSurfaceArea | 370.24 |
| Relative PSA | 0.4644 |
| PolarSurfaceArea | 214.73 |
| Druglikeness | 2.5331 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 5 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
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