(E)-2-[5-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]-1H-1,2,4-triazol-3-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile
Formula:C18H9N5Cl3F3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(E)-2-[5-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]-1H-1,2,4-triazol-3-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[5-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]-1H-1,2,4-triazol-3-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile |
| MolecularFormula | C18H9N5Cl3F3S |
| Smiles | N#C/C(/c1n[nH]c(CSc(ncc(C(F)(F)F)c2)c2Cl)n1)=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C18H9Cl3F3N5S/c19-12-2-1-9(13(20)5-12)3-10(6-25)16-27-15(28-29-16)8-30-17-14(21)4-11(7-26-17)18(22,23)24/h1-5,7H,8H2,(H,27,28,29) |
| InChIK | SOVODEDUQXQASS-UHFFFAOYSA-N |
| TotalMolweight | 490.723 |
| Molweight | 490.723 |
| MonoisotopicMass | 488.95963 |
| CLogP | 4.6057 |
| CLogS | -5.53 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 332.02 |
| Relative PSA | 0.23477 |
| PolarSurfaceArea | 103.55 |
| Druglikeness | -9.2526 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-[5-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]-1H-1,2,4-triazol-3-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile | 2 - (E)-2-[5-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]-1H-1,2,4-triazol-3-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile
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