| CAS Number | 1909317-47-0 |
| Catalog Number | AG01C51R |
| Chemical Name | methyl 5-chloro-2-(1H-1,2,4-triazol-1-yl)benzoate hydrochloride |
| IUPAC Name | methyl 5-chloro-2-(1,2,4-triazol-1-yl)benzoate;hydrochloride |
| InChI | InChI=1S/C10H8ClN3O2.ClH/c1-16-10(15)8-4-7(11)2-3-9(8)14-6-12-5-13-14;/h2-6H,1H3;1H |
| InChI Key | BECMCMBYFHUHQT-UHFFFAOYSA-N |
| MDL Number | MFCD29763270 |
| Molecular Formula | C10H9Cl2N3O2 |
| Molecular Weight | 274.1034 |
| SMILES | Cl.COC(C1=C(N2N=CN=C2)C=CC(Cl)=C1)=O |
| Synonyms | methyl 5-chloro-2-(1H-1,2,4-triazol-1-yl)benzoate hydrochloride,
1909317-47-0,
|
| Complexity | 264 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 273.007g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 274.101g/mol |
| Monoisotopic Mass | 273.007g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 57A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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