N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
Formula:C11H8N5O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide |
| MolecularFormula | C11H8N5O3Cl |
| Smiles | O=C(c1ncn[nH]1)N/N=C\c(cc1OCOc1c1)c1Cl |
| InChI | InChI=1S/C11H8ClN5O3/c12-7-2-9-8(19-5-20-9)1-6(7)3-14-17-11(18)10-13-4-15-16-10/h1-4H,5H2,(H,17,18)(H,13,15,16) |
| InChIK | XCLGTGGKQJKSKD-UHFFFAOYSA-N |
| TotalMolweight | 293.67 |
| Molweight | 293.67 |
| MonoisotopicMass | 293.031567 |
| CLogP | 1.5784 |
| CLogS | -3.402 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 209.76 |
| Relative PSA | 0.43831 |
| PolarSurfaceArea | 101.49 |
| Druglikeness | 5.8286 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide | 2 - N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
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