Structure details of probe TP-024 and control TP-024n
| TP-024 | TP-024n | |
|---|---|---|
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| IUPAC name | 4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-triazol-1-yl]-2-methyl-benzamide | 5-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]thiazol-5-yl]pyridine-2-carboxamide |
| Molecular weight | 392.35 g/mol | 377.38 g/mol |
| SMILES | Cc1cc(ccc1C(N)=O)n1c(C)nc(Cc2cc(cc(c2)F)C(F)(F)F)n1 | Cc1c(c2ccc(C(N)=O)nc2)sc(Cc2cccc(c2)C(F)(F)F)n1 |
| InChi | InChI=1S/C19H16F4N4O/c1-10-5-15(3-4-16(10)18(24)28)27-11(2)25-17(26-27)8-12-6-13(19(21,22)23)9-14(20)7-12/h3-7,9H,8H2,1-2H3,(H2,24,28) | InChI=1S/C18H14F3N3OS/c1-10-16(12-5-6-14(17(22)25)23-9-12)26-15(24-10)8-11-3-2-4-13(7-11)18(19,20)21/h2-7,9H,8H2,1H3,(H2,22,25) |
| InChi key | TYXSIXOYTBHZFA-UHFFFAOYSA-N | LEEQPBKUBIMCLS-UHFFFAOYSA-N |
| Molecular formular | C19H16F4N4O | C18H14F3N3OS |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 5 | 5 |
| Number of hydrogen bond acceptors | 3 | 3 |
| Number of hydrogen bond donors | 1 | 1 |