| CAS Number | 1267866-44-3 |
| Catalog Number | AG01BCOX |
| Chemical Name | 1-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid |
| InChI | InChI=1S/C12H13N3O3/c1-8-11(12(16)17)13-14-15(8)7-9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H,16,17) |
| InChI Key | FKTIKNUZLFXZLG-UHFFFAOYSA-N |
| MDL Number | MFCD19108052 |
| Molecular Formula | C12H13N3O3 |
| Molecular Weight | 247.2499 |
| SMILES | COC1=CC=C(CN2N=NC(=C2C)C(=O)O)C=C1 |
| Synonyms | 1-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid,
1267866-44-3,
SCHEMBL17351879,
ZINC62456043,
AKOS006149388,
Z2429425686,
|
| Complexity | 292 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.096g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 247.254g/mol |
| Monoisotopic Mass | 247.096g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 77.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
Lot Number