| CAS Number | 1157061-37-4 |
| Catalog Number | AG019WFJ |
| Chemical Name | 1-[1-(3-bromophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one |
| IUPAC Name | 1-[1-(3-bromophenyl)-5-methyltriazol-4-yl]ethanone |
| InChI | InChI=1S/C11H10BrN3O/c1-7-11(8(2)16)13-14-15(7)10-5-3-4-9(12)6-10/h3-6H,1-2H3 |
| InChI Key | XWEFBKDTBQQRPB-UHFFFAOYSA-N |
| MDL Number | MFCD12116274 |
| Molecular Formula | C11H10BrN3O |
| Molecular Weight | 280.1206 |
| SMILES | CC(C1=C(C)N(C2=CC(Br)=CC=C2)N=N1)=O |
| Synonyms | 1-[1-(3-bromophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one,
1157061-37-4,
AC1Q1JCK,
CTK5I8517,
ZINC36379795,
AKOS009859938,
MCULE-1452460442,
NE30333,
EN300-51792,
Z744843370,
|
| Complexity | 274 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 279.001g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 280.125g/mol |
| Monoisotopic Mass | 279.001g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 47.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number