| CAS Number | 1283530-38-0 |
| Catalog Number | AG01BA6X |
| Chemical Name | ethyl 5-(4-chlorophenyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate |
| IUPAC Name | ethyl 5-(4-chlorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate |
| InChI | InChI=1S/C12H12ClN3O2/c1-3-18-12(17)10-14-11(16(2)15-10)8-4-6-9(13)7-5-8/h4-7H,3H2,1-2H3 |
| InChI Key | CTSMEIPDMDXVPP-UHFFFAOYSA-N |
| MDL Number | MFCD19482214 |
| Molecular Formula | C12H12ClN3O2 |
| Molecular Weight | 265.6956 |
| SMILES | CCOC(C1=NN(C)C(C2=CC=C(Cl)C=C2)=N1)=O |
| Synonyms | ethyl 5-(4-chlorophenyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate,
1283530-38-0,
AKOS012688530,
ZINC109606181,
|
| Complexity | 295 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 265.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 265.697g/mol |
| Monoisotopic Mass | 265.062g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 57A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
Lot Number