| CAS Number | 893725-73-0 |
| Catalog Number | AG01A0OK |
| Chemical Name | 2-{[4-(4-ethoxyphenyl)-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid |
| IUPAC Name | 2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid |
| InChI | InChI=1S/C16H15N3O4S/c1-2-22-12-7-5-11(6-8-12)19-15(13-4-3-9-23-13)17-18-16(19)24-10-14(20)21/h3-9H,2,10H2,1H3,(H,20,21) |
| InChI Key | HACMSFLBDUPRPU-UHFFFAOYSA-N |
| MDL Number | MFCD07364259 |
| Molecular Formula | C16H15N3O4S |
| Molecular Weight | 345.373 |
| SMILES | CCOC1=CC=C(N2C(C3OC=CC=3)=NN=C2SCC(O)=O)C=C1 |
| Synonyms | 2-{[4-(4-ethoxyphenyl)-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid,
893725-73-0,
SBB040576,
ZINC36724657,
AKOS000268763,
MCULE-2580829228,
NE27746,
Z1431321780,
2-[4-(4-ethoxyphenyl)-5-(2-furyl)-1,2,4-triazol-3-ylthio]acetic acid,
[4-(4-ethoxyphenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]acetic acid,
|
| Complexity | 420 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 345.078g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 345.373g/mol |
| Monoisotopic Mass | 345.078g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 116A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number