| CAS Number | 1152513-29-5 |
| Catalog Number | AG01C482 |
| Chemical Name | 1-(3,4-difluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylic acid |
| InChI | InChI=1S/C10H7F2N3O2/c1-5-9(10(16)17)13-14-15(5)6-2-3-7(11)8(12)4-6/h2-4H,1H3,(H,16,17) |
| InChI Key | BFTUMUGHPYXIAV-UHFFFAOYSA-N |
| MDL Number | MFCD11103226 |
| Molecular Formula | C10H7F2N3O2 |
| Molecular Weight | 239.1783 |
| SMILES | CC1N(C2=CC(F)=C(F)C=C2)N=NC=1C(O)=O |
| Synonyms | 1-(3,4-difluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid,
1152513-29-5,
ZINC34961938,
AKOS009310728,
Z2379802713,
|
| Complexity | 305 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 239.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 239.182g/mol |
| Monoisotopic Mass | 239.051g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
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Certificate of Analysis
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