[(Z)-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]methylideneamino]thiourea
Formula:C16H13N6ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]methylideneamino]thiourea |
| MolecularFormula | C16H13N6ClS |
| Smiles | NC(N/N=C\c(cc1)ccc1-n1nncc1-c(cc1)ccc1Cl)=S |
| InChI | InChI=1S/C16H13ClN6S/c17-13-5-3-12(4-6-13)15-10-20-22-23(15)14-7-1-11(2-8-14)9-19-21-16(18)24/h1-10H,(H3,18,21,24) |
| InChIK | WSYQKUDHDNWNRD-UHFFFAOYSA-N |
| TotalMolweight | 356.84 |
| Molweight | 356.84 |
| MonoisotopicMass | 356.061091 |
| CLogP | 2.7026 |
| CLogS | -5.136 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 272.37 |
| Relative PSA | 0.34897 |
| PolarSurfaceArea | 113.21 |
| Druglikeness | -0.8993 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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