| CAS Number | 333962-91-7 |
| Catalog Number | AG01ENO3(AGN-PC-0R8XX9) |
| Chemical Name | 2-(((1H-Imidazol-2-yl)methyl)thio)-6-amino-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile |
| IUPAC Name | 2-amino-4-(4-hydroxyphenyl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile |
| InChI | InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22) |
| InChI Key | OFHKDLYFKPBXER-UHFFFAOYSA-N |
| MDL Number | MFCD27991271 |
| Molecular Formula | C17H12N6OS |
| Molecular Weight | 348.3818 |
| SMILES | C1(N)=NC(SCC2NC=CN=2)=C(C#N)C(C2=CC=C(O)C=C2)=C1C#N |
| Synonyms | 2-amino-4-(4-hydroxyphenyl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile,
LUF 5834,
LUF-5834,
LUF5834,
333962-91-7,
LUF 5834,
CHEMBL122622,
2-(((1H-Imidazol-2-yl)methyl)thio)-6-amino-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile,
2-Amino-4-(4-hydroxy-phenyl)-6-(1H-imidazol-2-ylmethylsulfanyl)-pyridine-3,5-dicarbonitrile,
2-Amino-4-(4-hydroxyphenyl)-6-[(1H-imidazol-2-ylmethyl)thio]-3,5-pyridinecarbonitrile,
SCHEMBL13914330,
BDBM50150074,
ZINC27195995,
AKOS024458246,
LOLJUQOCQBYBGT-UHFFFAOYSA-N,
CID10066330,
CID 10066330,
|
| Complexity | 548 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 348.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 348.384g/mol |
| Monoisotopic Mass | 348.079g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 161A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number