| CAS Number | 333408-91-6 |
| Catalog Number | AG01A0TW |
| Chemical Name | 2-([4-(4-Methoxyphenyl)-5-(pyridin-3-yl)-4h-1,2,4-triazol-3-yl]sulfanyl)acetic acid |
| IUPAC Name | 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid |
| InChI | InChI=1S/C16H14N4O3S/c1-23-13-6-4-12(5-7-13)20-15(11-3-2-8-17-9-11)18-19-16(20)24-10-14(21)22/h2-9H,10H2,1H3,(H,21,22) |
| InChI Key | XCKPYNYQYXIVMA-UHFFFAOYSA-N |
| MDL Number | MFCD12197027 |
| Molecular Formula | C16H14N4O3S |
| Molecular Weight | 342.3724 |
| SMILES | COC1=CC=C(N2C(C3=CN=CC=C3)=NN=C2SCC(O)=O)C=C1 |
| Synonyms | 2-{[4-(4-methoxyphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid,
333408-91-6,
CID864966,
2-[4-(4-methoxyphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-ylthio]acetic acid,
AC1LHL0A,
ZINC5738698,
SBB079349,
MCULE-2165465299,
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic Acid,
ST50418415,
[4-(4-Methoxyphenyl)-5-pyridin-3-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 | 342.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 342.373g/mol |
| Monoisotopic Mass | 342.079g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 115A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number