| CAS Number | 929975-21-3 |
| Catalog Number | AG019KFS |
| Chemical Name | 1-(4-fluorophenyl)-5-(thiophen-2-yl)-1H-1,2,4-triazole-3-carboxylic acid |
| IUPAC Name | 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylic acid |
| InChI | InChI=1S/C13H8FN3O2S/c14-8-3-5-9(6-4-8)17-12(10-2-1-7-20-10)15-11(16-17)13(18)19/h1-7H,(H,18,19) |
| InChI Key | YHEVWNCDSGPELI-UHFFFAOYSA-N |
| MDL Number | MFCD09040407 |
| Molecular Formula | C13H8FN3O2S |
| Molecular Weight | 289.2849 |
| SMILES | OC(C1=NN(C2=CC=C(F)C=C2)C(C2SC=CC=2)=N1)=O |
| Synonyms | 1-(4-fluorophenyl)-5-(thiophen-2-yl)-1H-1,2,4-triazole-3-carboxylic acid,
929975-21-3,
1-(4-fluorophenyl)-5-thien-2-yl-1H-1,2,4-triazole-3-carboxylic acid,
CTK7C0812,
AC1Q7459,
ZINC8855824,
AKOS033871207,
MCULE-9377415729,
NE27282,
EN300-26776,
AB00768137-01,
Z235344645,
|
| Complexity | 366 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 289.032g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 289.284g/mol |
| Monoisotopic Mass | 289.032g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 96.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number