4-[(Z)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
Formula:C16H13N5O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C16H13N5O3S |
| Smiles | [O-][N+](c1cccc(/C=N\N(C(COc2ccccc2)=NN2)C2=S)c1)=O |
| InChI | InChI=1S/C16H13N5O3S/c22-21(23)13-6-4-5-12(9-13)10-17-20-15(18-19-16(20)25)11-24-14-7-2-1-3-8-14/h1-10H,11H2,(H,19,25) |
| InChIK | ATFCBSDGKGRTCO-UHFFFAOYSA-N |
| TotalMolweight | 355.377 |
| Molweight | 355.377 |
| MonoisotopicMass | 355.07391 |
| CLogP | 1.9736 |
| CLogS | -4.691 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 269.15 |
| Relative PSA | 0.3955 |
| PolarSurfaceArea | 127.13 |
| Druglikeness | -1.9132 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
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