| CAS Number | 1042604-81-8 |
| Catalog Number | AG01A3TX |
| Chemical Name | 1-(4-fluoro-2-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-(4-fluoro-2-methylphenyl)triazole-4-carboxylic acid |
| InChI | InChI=1S/C10H8FN3O2/c1-6-4-7(11)2-3-9(6)14-5-8(10(15)16)12-13-14/h2-5H,1H3,(H,15,16) |
| InChI Key | VLTACRKNEWKDEZ-UHFFFAOYSA-N |
| MDL Number | MFCD11168167 |
| Molecular Formula | C10H8FN3O2 |
| Molecular Weight | 221.1878 |
| SMILES | CC1=C(N2N=NC(C(O)=O)=C2)C=CC(F)=C1 |
| Synonyms | 1-(4-fluoro-2-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid,
1042604-81-8,
[1,2,3]triazole-4-carboxylic acid,
MFCD11168167,
ZINC20216584,
1-(4-Fluoro-2-methyl-phenyl)-1H-,
AKOS009208844,
MCULE-7358812998,
NE15034,
BS-11074,
F2157-0848,
Z1695728996,
1-(4-Fluoro-2-methyl-phenyl)-1H-[1,2,3]triazole-4-carboxylic acid,
|
| Complexity | 277 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.06g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.191g/mol |
| Monoisotopic Mass | 221.06g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number