| CAS Number | 1375244-62-4 |
| Catalog Number | AG019RYA(AGN-PC-0WOB52) |
| Chemical Name | 1-Cyclopropyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid |
| InChI | InChI=1S/C7H6F3N3O2/c8-7(9,10)5-4(6(14)15)11-12-13(5)3-1-2-3/h3H,1-2H2,(H,14,15) |
| InChI Key | NDECZUSNAWDZJW-UHFFFAOYSA-N |
| MDL Number | MFCD21602450 |
| Molecular Formula | C7H6F3N3O2 |
| Molecular Weight | 221.1366 |
| SMILES | OC(C1=C(C(F)(F)F)N(C2CC2)N=N1)=O |
| Synonyms | 1-cyclopropyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid,
1375244-62-4,
ZINC74942059,
AKOS026729658,
MCULE-9757962971,
NE48621,
Z1309454337,
|
| Complexity | 279 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.139g/mol |
| Monoisotopic Mass | 221.041g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number