(2S)-3-amino-2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile
Formula:C8H10N6OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2S)-3-amino-2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile is a drug-like molecule.
| MolName | (2S)-3-amino-2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile |
| MolecularFormula | C8H10N6OS |
| Smiles | C=C([C@H](C(CSc1n[nH]c(N)n1)=O)C#N)N |
| InChI | InChI=1S/C8H10N6OS/c1-4(10)5(2-9)6(15)3-16-8-12-7(11)13-14-8/h5H,1,3,10H2,(H3,11,12,13,14)/t5-/m1/s1 |
| InChIK | OEYCEBSTZKYIDN-RXMQYKEDSA-N |
| TotalMolweight | 238.274 |
| Molweight | 238.274 |
| MonoisotopicMass | 238.063679 |
| CLogP | -0.6379 |
| CLogS | -2.478 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 183.35 |
| Relative PSA | 0.603 |
| PolarSurfaceArea | 159.77 |
| Druglikeness | -4.1716 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2S)-3-amino-2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile | 2 - (2S)-3-amino-2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile
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