| CAS Number | 1111881-70-9 |
| Catalog Number | AG01BCVG |
| Chemical Name | 5-methyl-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid |
| InChI | InChI=1S/C12H10F3N3O2/c1-7-10(11(19)20)16-17-18(7)6-8-2-4-9(5-3-8)12(13,14)15/h2-5H,6H2,1H3,(H,19,20) |
| InChI Key | YEJLVTLDKVKEEO-UHFFFAOYSA-N |
| MDL Number | MFCD28118237 |
| Molecular Formula | C12H10F3N3O2 |
| Molecular Weight | 285.2219 |
| SMILES | CC1N(CC2=CC=C(C(F)(F)F)C=C2)N=NC=1C(O)=O |
| Synonyms | 5-methyl-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid,
1111881-70-9,
ZINC50215033,
AKOS011332112,
Z1895582930,
|
| Complexity | 356 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 285.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 285.226g/mol |
| Monoisotopic Mass | 285.073g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
Lot Number