| CAS Number | 22354-89-8 |
| Catalog Number | AG00C20V(AGN-PC-0WB5SO) |
| Chemical Name | 2-benzyl-5-chloro-2,4-dihydro-3H-1,2,4-triazol-3-one |
| IUPAC Name | 2-benzyl-5-chloro-4H-1,2,4-triazol-3-one |
| InChI | InChI=1S/C9H8ClN3O/c10-8-11-9(14)13(12-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12,14) |
| InChI Key | UQCQVOVQFREQBC-UHFFFAOYSA-N |
| MDL Number | MFCD16556128 |
| Molecular Formula | C9H8ClN3O |
| Molecular Weight | 209.6323 |
| SMILES | N1C(Cl)=NN(CC2=CC=CC=C2)C1=O |
| Synonyms | 22354-89-8,
2-Benzyl-5-chloro-2,4-dihydro-3H-1,2,4-triazol-3-one,
1-Benzyl-3-chloro-1H-1,2,4-triazol-5(4H)-one,
ZX-CM009108,
MFCD16556128,
ZINC49584924,
AKOS022185659,
FCH1343354,
MCULE-4853655447,
AJ-111187,
Y-7679,
2-benzyl-5-chloro-2,4-dihydro-3H-1,2,4-triazol-3-one(SALTDATA,
|
| Complexity | 261 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 209.036g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 209.633g/mol |
| Monoisotopic Mass | 209.036g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 44.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number