| CAS Number | 852940-54-6 |
| Catalog Number | AG019OBA |
| Chemical Name | 3-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]propanoic acid |
| IUPAC Name | 3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoic acid |
| InChI | InChI=1S/C11H10FN3O2S/c12-8-3-1-7(2-4-8)10-13-14-11(18)15(10)6-5-9(16)17/h1-4H,5-6H2,(H,14,18)(H,16,17) |
| InChI Key | UHKZACXAHHWUBK-UHFFFAOYSA-N |
| MDL Number | MFCD06655835 |
| Molecular Formula | C11H10FN3O2S |
| Molecular Weight | 267.2794 |
| SMILES | OC(CCN1C(C2=CC=C(F)C=C2)=NN=C1S)=O |
| Synonyms | 3-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]propanoic acid,
852940-54-6,
3-[3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl]propanoic acid,
AC1NLQLK,
AC1Q75L0,
CTK7J4049,
HMS1728A14,
ZINC4206533,
3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoic Acid,
AKOS034674586,
NE18403,
EN300-13403,
Z90124872,
CID4962415,
|
| Complexity | 381 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 267.048g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 267.278g/mol |
| Monoisotopic Mass | 267.048g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 97A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number