| CAS Number | 1888341-29-4 |
| Catalog Number | AG002HDV |
| Chemical Name | 1,2,4-Oxadiazol-5(4H)-one, 4-(3-bromo-4-fluorophenyl)-3-[4-[[2-(methylthio)ethyl]amino]-1,2,5-oxadiazol-3-yl]- |
| IUPAC Name | 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one |
| InChI | InChI=1S/C13H11BrFN5O3S/c1-24-5-4-16-11-10(17-23-18-11)12-19-22-13(21)20(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3,(H,16,18) |
| InChI Key | OOHHWEREOQPCCR-UHFFFAOYSA-N |
| MDL Number | MFCD08059590 |
| Molecular Formula | C13H11BrFN5O3S |
| Molecular Weight | 416.2255 |
| SMILES | O1N=C(NCCSC)C(C2N(C(=O)ON=2)C2=CC=C(F)C(Br)=C2)=N1 |
| Synonyms | IDO-IN-12,
1888341-29-4,
SCHEMBL17623730,
HY-115122,
CS-0034585,
1,2,4-Oxadiazol-5(4H)-one, 4-(3-bromo-4-fluorophenyl)-3-[4-[[2-(methylthio)ethyl]amino]-1,2,5-oxadiazol-3-yl]-,
4-(3-bromo-4-fluorophenyl)-3-[4-[[2-(methylthio)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-Oxadiazol-5(4H)-one,
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| Complexity | 502 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 414.975g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 416.225g/mol |
| Monoisotopic Mass | 414.975g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 118A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number