| CAS Number | 1266841-66-0 |
| Catalog Number | AG019RY6(AGN-PC-0WO21L) |
| Chemical Name | 1-methyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid |
| InChI | InChI=1S/C5H4F3N3O2/c1-11-3(5(6,7)8)2(4(12)13)9-10-11/h1H3,(H,12,13) |
| InChI Key | QLDVKXHHCZEGAU-UHFFFAOYSA-N |
| MDL Number | MFCD19273242 |
| Molecular Formula | C5H4F3N3O2 |
| Molecular Weight | 195.0994 |
| SMILES | CN1C(C(F)(F)F)=C(C(O)=O)N=N1 |
| Synonyms | 1-methyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid,
1266841-66-0,
ZINC62298067,
AKOS022445587,
MCULE-8974272922,
NE36359,
Z1398461994,
|
| Complexity | 220 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 195.026g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 195.101g/mol |
| Monoisotopic Mass | 195.026g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.5 |
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Certificate of Analysis
Lot Number