| CAS Number | 885460-05-9 |
| Catalog Number | AG00GUE4 |
| Chemical Name | 5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol |
| IUPAC Name | 3-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione |
| InChI | InChI=1S/C16H14FN3OS/c1-2-21-12-9-7-11(8-10-12)15-18-19-16(22)20(15)14-6-4-3-5-13(14)17/h3-10H,2H2,1H3,(H,19,22) |
| InChI Key | LOAGSXQDALKPNJ-UHFFFAOYSA-N |
| MDL Number | MFCD06655018 |
| Molecular Formula | C16H14FN3OS |
| Molecular Weight | 315.3653 |
| SMILES | SC1=NN=C(C2=CC=C(OCC)C=C2)N1C3=CC=CC=C3F |
| Synonyms | 5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol,
885460-05-9,
AC1NMZ0J,
AC1Q36D2,
CTK6G1886,
CTK8F6470,
ZINC3887382,
AKOS027427182,
MCULE-2213893955,
NE19990,
UPCMLD0ENAT5894421:001,
EN300-08480,
J-516242,
Z271099444,
3-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione,
ZINC03887382,
CID5018392,
|
| Complexity | 437 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 315.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 315.366g/mol |
| Monoisotopic Mass | 315.084g/mol |
| Rotatable Bond Count | 4 |
| 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