3-(3-nitrophenyl)-6-[(E)-2-phenylethenyl]-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Formula:C17H13N5O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(3-nitrophenyl)-6-[(E)-2-phenylethenyl]-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is a drug-like molecule.
| MolName | 3-(3-nitrophenyl)-6-[(E)-2-phenylethenyl]-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole |
| MolecularFormula | C17H13N5O2S |
| Smiles | [O-][N+](c1cccc(-c2nnc3SC(/C=C/c4ccccc4)Nn23)c1)=O |
| InChI | InChI=1S/C17H13N5O2S/c23-22(24)14-8-4-7-13(11-14)16-18-19-17-21(16)20-15(25-17)10-9-12-5-2-1-3-6-12/h1-11,15,20H/t15-/m0/s1 |
| InChIK | HHOMCUMXDNWTCT-HNNXBMFYSA-N |
| TotalMolweight | 351.389 |
| Molweight | 351.389 |
| MonoisotopicMass | 351.078995 |
| CLogP | 2.6502 |
| CLogS | -7.681 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 257.62 |
| Relative PSA | 0.34229 |
| PolarSurfaceArea | 113.86 |
| Druglikeness | -1.8498 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 3-(3-nitrophenyl)-6-[(E)-2-phenylethenyl]-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | 2 - 3-(3-nitrophenyl)-6-[(E)-2-phenylethenyl]-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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