| CAS Number | 90418-16-9 |
| Catalog Number | AG00IG4W(AGN-PC-0WCM51) |
| Chemical Name | 5-chloro-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole |
| IUPAC Name | 5-chloro-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole |
| InChI | InChI=1S/C9H6Cl2N2S/c10-7-3-1-6(2-4-7)5-8-12-9(11)14-13-8/h1-4H,5H2 |
| InChI Key | ZTHYORRNWREZMC-UHFFFAOYSA-N |
| MDL Number | MFCD14707340 |
| Molecular Formula | C9H6Cl2N2S |
| Molecular Weight | 245.1283 |
| SMILES | ClC1=NC(CC2=CC=C(Cl)C=C2)=NS1 |
| Synonyms | 90418-16-9,
5-chloro-3-(4-chloro-benzyl)-[1,2,4]thiadiazole,
5-chloro-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole,
SCHEMBL627518,
KS-00001KT4,
MFCD14707340,
ZINC47218917,
AKOS014601631,
T6732,
5-Chloro-3-(4-chlorobenzyl)-[1,2,4]thiadiazole,
|
| Complexity | 186 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 243.963g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.121g/mol |
| Monoisotopic Mass | 243.963g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 54A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
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Certificate of Analysis
Lot Number