| CAS Number | 877874-85-6 |
| Catalog Number | AG01E5MP(AGN-PC-0VGP71) |
| Chemical Name | KG5 |
| IUPAC Name | 2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine |
| InChI | InChI=1S/C20H16F3N7OS/c1-32-19-26-15(24)10-16(27-19)31-14-7-5-11(6-8-14)17-28-18(30-29-17)25-13-4-2-3-12(9-13)20(21,22)23/h2-10H,1H3,(H2,24,26,27)(H2,25,28,29,30) |
| InChI Key | CMYHZFCJPORPHY-UHFFFAOYSA-N |
| MDL Number | MFCD22124522 |
| Molecular Formula | C20H16F3N7OS |
| Molecular Weight | 459.4475 |
| SMILES | CSC1N=C(C=C(N=1)OC1C=CC(=CC=1)C1=NN=C(N1)NC1C=C(C=CC=1)C(F)(F)F)N |
| Synonyms | 877874-85-6,
KG5,
CMYHZFCJPORPHY-UHFFFAOYSA-N,
SCHEMBL625598,
KG 5,
CHEMBL3932957,
BDBM205483,
ZINC68199950,
AKOS027470166,
US9260417, 6,
2-(Methylthio)-6-[4-(5-{[3-(trifluoromethyl)phenyl]amino}-4H-1,2,4-triazol-3-yl)-phenoxy]-pyrimidin-4-amine,
2-(Methylthio)-6-[4-[5-[[3-(trifluoromethyl)phenyl]amino]-1H-1,2,4-triazol-3-yl]phenoxy]-4-pyrimidinamine,
|
| Complexity | 596 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 459.109g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 459.451g/mol |
| Monoisotopic Mass | 459.109g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 140A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number