| CAS Number | 702646-09-1 |
| Catalog Number | AG019HON |
| Chemical Name | 5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol |
| IUPAC Name | 3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione |
| InChI | InChI=1S/C15H9BrF3N3S/c16-12-7-2-1-6-11(12)13-20-21-14(23)22(13)10-5-3-4-9(8-10)15(17,18)19/h1-8H,(H,21,23) |
| InChI Key | KJGQLFMQKQZDBW-UHFFFAOYSA-N |
| MDL Number | MFCD03949045 |
| Molecular Formula | C15H9BrF3N3S |
| Molecular Weight | 400.2163 |
| SMILES | Sc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccccc1Br |
| Synonyms | 5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol,
702646-09-1,
5-(2-Bromo-phenyl)-4-(3-trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol,
CTK8A8583,
ZINC3222769,
AKOS000346943,
AKOS001060662,
MCULE-7043526531,
NE38135,
EN300-04217,
AC1LPSDW,
AC1Q4J75,
ZINC03222769,
CID1292591,
3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione,
|
| Complexity | 497 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 398.96527g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 400.2g/mol |
| Monoisotopic Mass | 398.96527g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 59.7Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number