3-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
Formula:C9H9N7O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is a drug-like molecule.
| MolName | 3-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine |
| MolecularFormula | C9H9N7O2 |
| Smiles | Nn1c(N/N=C\c2cccc([N+]([O-])=O)c2)nnc1 |
| InChI | InChI=1S/C9H9N7O2/c10-15-6-12-14-9(15)13-11-5-7-2-1-3-8(4-7)16(17)18/h1-6H,10H2,(H,13,14) |
| InChIK | OXFGHQGTXGJFDW-UHFFFAOYSA-N |
| TotalMolweight | 247.217 |
| Molweight | 247.217 |
| MonoisotopicMass | 247.081773 |
| CLogP | 2.1777 |
| CLogS | -5.214 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 188.15 |
| Relative PSA | 0.51804 |
| PolarSurfaceArea | 126.94 |
| Druglikeness | -3.1992 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine | 2 - 3-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
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