| CAS Number | 1099631-80-7 |
| Catalog Number | AG01C3A2 |
| Chemical Name | 1-(2-Methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-(2-methylphenyl)triazole-4-carboxylic acid |
| InChI | InChI=1S/C10H9N3O2/c1-7-4-2-3-5-9(7)13-6-8(10(14)15)11-12-13/h2-6H,1H3,(H,14,15) |
| InChI Key | DAYJQFRBEKQYDR-UHFFFAOYSA-N |
| MDL Number | MFCD11650557 |
| Molecular Formula | C10H9N3O2 |
| Molecular Weight | 203.1974 |
| SMILES | CC1=C(C=CC=C1)N1N=NC(=C1)C(=O)O |
| Synonyms | 1-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid,
1099631-80-7,
SCHEMBL71210,
DAYJQFRBEKQYDR-UHFFFAOYSA-N,
ALBB-031928,
ZINC36666764,
AKOS009383524,
1-o-tolyl-1H-[1,2,3]triazole-4-carboxylic acid,
F2157-0701,
Z2327226104,
|
| Complexity | 247 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 203.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 203.201g/mol |
| Monoisotopic Mass | 203.069g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
Lot Number