3-[(2-chlorophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]triazolo[4,5-d]pyrimidin-7-amine
Formula:C16H12N7ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(2-chlorophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]triazolo[4,5-d]pyrimidin-7-amine is a drug-like molecule.
| MolName | 3-[(2-chlorophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]triazolo[4,5-d]pyrimidin-7-amine |
| MolecularFormula | C16H12N7ClS |
| Smiles | Clc1c(Cn2nnc3c(N/N=C\c4cccs4)ncnc23)cccc1 |
| InChI | InChI=1S/C16H12ClN7S/c17-13-6-2-1-4-11(13)9-24-16-14(21-23-24)15(18-10-19-16)22-20-8-12-5-3-7-25-12/h1-8,10H,9H2,(H,18,19,22) |
| InChIK | WKHSTFQQCLGWDL-UHFFFAOYSA-N |
| TotalMolweight | 369.839 |
| Molweight | 369.839 |
| MonoisotopicMass | 369.05634 |
| CLogP | 4.8894 |
| CLogS | -5.203 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 272.96 |
| Relative PSA | 0.34467 |
| PolarSurfaceArea | 109.12 |
| Druglikeness | 0.82669 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 5 |
| StereoCon |
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1 - 3-[(2-chlorophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]triazolo[4,5-d]pyrimidin-7-amine | 2 - 3-[(2-chlorophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]triazolo[4,5-d]pyrimidin-7-amine
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