2-[3-[(Z)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetonitrile
Formula:C13H10N6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(Z)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetonitrile is a drug-like molecule.
| MolName | 2-[3-[(Z)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetonitrile |
| MolecularFormula | C13H10N6 |
| Smiles | N#CCn1c(cccc2)c2c(/C=N\n2cnnc2)c1 |
| InChI | InChI=1S/C13H10N6/c14-5-6-18-8-11(7-17-19-9-15-16-10-19)12-3-1-2-4-13(12)18/h1-4,7-10H,6H2 |
| InChIK | KYZWBVINBZZGSK-UHFFFAOYSA-N |
| TotalMolweight | 250.264 |
| Molweight | 250.264 |
| MonoisotopicMass | 250.096694 |
| CLogP | 0.9021 |
| CLogS | -4.651 |
| H Acceptors | 6 |
| TotalSurfaceArea | 203.77 |
| Relative PSA | 0.29813 |
| PolarSurfaceArea | 71.79 |
| Druglikeness | 1.006 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 2-[3-[(Z)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetonitrile | 2 - 2-[3-[(Z)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetonitrile
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