(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-nitrophenyl)methanimine
Formula:C16H12N5O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-nitrophenyl)methanimine is a drug-like molecule.
| MolName | (Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-nitrophenyl)methanimine |
| MolecularFormula | C16H12N5O2ClS |
| Smiles | [O-][N+](c1cccc(/C=N\n2c(SCc(cc3)ccc3Cl)nnc2)c1)=O |
| InChI | InChI=1S/C16H12ClN5O2S/c17-14-6-4-12(5-7-14)10-25-16-20-18-11-21(16)19-9-13-2-1-3-15(8-13)22(23)24/h1-9,11H,10H2 |
| InChIK | JPYPSJXDRAGWTO-UHFFFAOYSA-N |
| TotalMolweight | 373.823 |
| Molweight | 373.823 |
| MonoisotopicMass | 373.040022 |
| CLogP | 3.1162 |
| CLogS | -7.704 |
| H Acceptors | 7 |
| TotalSurfaceArea | 274.6 |
| Relative PSA | 0.3213 |
| PolarSurfaceArea | 114.19 |
| Druglikeness | -1.3164 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-nitrophenyl)methanimine | 2 - (Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-nitrophenyl)methanimine
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