2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
Formula:C30H24N5O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide |
| MolecularFormula | C30H24N5O2BrS |
| Smiles | O=C(CSc1nnc(-c(cc2)ccc2Br)n1-c1ccccc1)N/N=C\c(cc1)ccc1OCc1ccccc1 |
| InChI | InChI=1S/C30H24BrN5O2S/c31-25-15-13-24(14-16-25)29-34-35-30(36(29)26-9-5-2-6-10-26)39-21-28(37)33-32-19-22-11-17-27(18-12-22)38-20-23-7-3-1-4-8-23/h1-19H,20-21H2,(H,33,37) |
| InChIK | KCJUZBTXKFFJKF-UHFFFAOYSA-N |
| TotalMolweight | 598.524 |
| Molweight | 598.524 |
| MonoisotopicMass | 597.083406 |
| CLogP | 6.6051 |
| CLogS | -10.591 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 426.63 |
| Relative PSA | 0.21637 |
| PolarSurfaceArea | 106.7 |
| Druglikeness | 3.3247 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 10 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 4 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide | 2 - 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
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