| CAS Number | 929972-60-1 |
| Catalog Number | AG019KJ2 |
| Chemical Name | 5-(thiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxylic acid |
| IUPAC Name | 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylic acid |
| InChI | InChI=1S/C14H8F3N3O2S/c15-14(16,17)8-3-1-4-9(7-8)20-12(10-5-2-6-23-10)18-11(19-20)13(21)22/h1-7H,(H,21,22) |
| InChI Key | XDUALWDFCVYFFX-UHFFFAOYSA-N |
| MDL Number | MFCD09040522 |
| Molecular Formula | C14H8F3N3O2S |
| Molecular Weight | 339.2924 |
| SMILES | OC(C1=NN(C2=CC(C(F)(F)F)=CC=C2)C(C2SC=CC=2)=N1)=O |
| Synonyms | 5-(thiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxylic acid,
929972-60-1,
5-thien-2-yl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxylic acid,
CTK7J1050,
AC1Q7457,
ZINC12505367,
AKOS033871228,
MCULE-8136456834,
NE36689,
EN300-27125,
AB00771146-01,
Z235345307,
|
| Complexity | 452 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 339.029g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 339.292g/mol |
| Monoisotopic Mass | 339.029g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 96.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number