ethyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
Formula:C12H14N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
ethyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is a drug-like molecule.
| MolName | ethyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate |
| MolecularFormula | C12H14N4O2S |
| Smiles | CCOC(c1ccc(CSc2n[nH]c(N)n2)cc1)=O |
| InChI | InChI=1S/C12H14N4O2S/c1-2-18-10(17)9-5-3-8(4-6-9)7-19-12-14-11(13)15-16-12/h3-6H,2,7H2,1H3,(H3,13,14,15,16) |
| InChIK | DPSBCIPXFZWRQL-UHFFFAOYSA-N |
| TotalMolweight | 278.335 |
| Molweight | 278.335 |
| MonoisotopicMass | 278.083746 |
| CLogP | 1.6445 |
| CLogS | -3.552 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 213.65 |
| Relative PSA | 0.42935 |
| PolarSurfaceArea | 119.19 |
| Druglikeness | -2.2145 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.73684 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - ethyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate | 2 - ethyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
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