| CAS Number | 893725-83-2 |
| Catalog Number | AG01A0OX |
| Chemical Name | 2-{[4-(4-ethoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid |
| IUPAC Name | 2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid |
| InChI | InChI=1S/C17H16N4O3S/c1-2-24-14-5-3-13(4-6-14)21-16(12-7-9-18-10-8-12)19-20-17(21)25-11-15(22)23/h3-10H,2,11H2,1H3,(H,22,23) |
| InChI Key | MQRILHUFQAOUSP-UHFFFAOYSA-N |
| MDL Number | MFCD07364265 |
| Molecular Formula | C17H16N4O3S |
| Molecular Weight | 356.3989 |
| SMILES | CCOC1=CC=C(N2C(C3=CC=NC=C3)=NN=C2SCC(O)=O)C=C1 |
| Synonyms | 2-{[4-(4-ethoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid,
893725-83-2,
2-[4-(4-ethoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-ylthio]acetic acid,
SBB040589,
ZINC28402193,
AKOS000268786,
MCULE-8948235454,
NE30953,
ST50213980,
Z66216656,
[4-(4-ethoxyphenyl)-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl]acetic acid,
|
| Complexity | 428 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 356.094g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 356.4g/mol |
| Monoisotopic Mass | 356.094g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 115A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number