| CAS Number | 1029718-68-0 |
| Catalog Number | AG00H9WF(AGN-PC-0WOO1F) |
| Chemical Name | 5-Chloro-3-(3-fluorobenzyl)-1,2,4-thiadiazole |
| IUPAC Name | 5-chloro-3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazole |
| InChI | InChI=1S/C9H6ClFN2S/c10-9-12-8(13-14-9)5-6-2-1-3-7(11)4-6/h1-4H,5H2 |
| InChI Key | DOXHLJICKRGFIT-UHFFFAOYSA-N |
| MDL Number | MFCD14707331 |
| Molecular Formula | C9H6ClFN2S |
| Molecular Weight | 228.6737 |
| SMILES | Fc1cccc(c1)Cc1nsc(n1)Cl |
| Synonyms | 1029718-68-0,
5-chloro-3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazole,
5-Chloro-3-(3-fluorobenzyl)-1,2,4-thiadiazole,
SCHEMBL1020424,
KS-00001KSV,
MFCD14707331,
ZINC47218908,
AKOS014601258,
T6114,
|
| Complexity | 196 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 227.992g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 228.669g/mol |
| Monoisotopic Mass | 227.992g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 54A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
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Certificate of Analysis
Lot Number