| CAS Number | 748776-48-9 |
| Catalog Number | AG019HGR |
| Chemical Name | 2,4-Dihydro-5-(2-methoxyphenyl)-4-(2-phenylethyl)-3H-1,2,4-triazole-3-thione |
| IUPAC Name | 3-(2-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione |
| InChI | InChI=1S/C17H17N3OS/c1-21-15-10-6-5-9-14(15)16-18-19-17(22)20(16)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,22) |
| InChI Key | AMLRVUFHSYKQIL-UHFFFAOYSA-N |
| MDL Number | MFCD03653060 |
| Molecular Formula | C17H17N3OS |
| Molecular Weight | 311.4014 |
| SMILES | COc1ccccc1c1nnc(n1CCc1ccccc1)S |
| Synonyms | 5-(2-methoxyphenyl)-4-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol,
748776-48-9,
5-(2-Methoxy-phenyl)-4-phenethyl-4H-[1,2,4]triazole-3-thiol,
AC1M5CJG,
AC1Q452F,
CTK7B0959,
CTK8F6387,
ZINC6378709,
AKOS000116313,
MCULE-5154721932,
NE28657,
EN300-03449,
3-(2-methoxyphenyl)-4-phenethyl-1H-1,2,4-triazole-5-thione,
ZINC03259200,
CID2375955,
|
| Complexity | 420 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 311.109g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 311.403g/mol |
| Monoisotopic Mass | 311.109g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 69A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number