| CAS Number | 1114824-01-9 |
| Catalog Number | AG019UB6 |
| Chemical Name | 1-(chloromethyl)-4,7-dimethyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one |
| IUPAC Name | 1-(chloromethyl)-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one |
| InChI | InChI=1S/C12H11ClN4O/c1-7-3-4-9-8(5-7)11(18)16(2)12-15-14-10(6-13)17(9)12/h3-5H,6H2,1-2H3 |
| InChI Key | UNYWTFLMCPXNEI-UHFFFAOYSA-N |
| MDL Number | MFCD11839771 |
| Molecular Formula | C12H11ClN4O |
| Molecular Weight | 262.6949 |
| SMILES | CC1=CC2C(N(C3N(C=2C=C1)C(CCl)=NN=3)C)=O |
| Synonyms | 1-(chloromethyl)-4,7-dimethyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one,
1114824-01-9,
1-(chloromethyl)-4,7-dimethyl[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one,
AC1Q3ZK6,
CTK6H7088,
ZINC32627997,
AKOS030690371,
MCULE-1888972750,
NE24078,
EN300-41157,
|
| Complexity | 353 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 262.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 262.697g/mol |
| Monoisotopic Mass | 262.062g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 51A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number