| CAS Number | 847783-64-6 |
| Catalog Number | AG019OEP |
| Chemical Name | 3-[3-(4-ethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]propanoic acid |
| IUPAC Name | 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoic acid |
| InChI | InChI=1S/C13H15N3O3S/c1-2-19-10-5-3-9(4-6-10)12-14-15-13(20)16(12)8-7-11(17)18/h3-6H,2,7-8H2,1H3,(H,15,20)(H,17,18) |
| InChI Key | HABCAMPKNDQYLX-UHFFFAOYSA-N |
| MDL Number | MFCD07310904 |
| Molecular Formula | C13H15N3O3S |
| Molecular Weight | 293.3415 |
| SMILES | CCOC1=CC=C(C2N(CCC(O)=O)C(S)=NN=2)C=C1 |
| Synonyms | 3-[3-(4-ethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]propanoic acid,
847783-64-6,
3-[3-(4-ethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl]propanoic acid,
AC1NLQWD,
AC1Q36D4,
CTK6G1889,
ZINC4206944,
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoic Acid,
AKOS000118310,
AKOS001466122,
MCULE-8929384347,
NE13506,
EN300-13744,
CID4962623,
|
| Complexity | 406 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 293.083g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 293.341g/mol |
| Monoisotopic Mass | 293.083g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 106A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number