| CAS Number | 893725-75-2 |
| Catalog Number | AG01A0ON |
| Chemical Name | 2-{[4-(4-chlorophenyl)-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid |
| IUPAC Name | 2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid |
| InChI | InChI=1S/C14H10ClN3O3S/c15-9-3-5-10(6-4-9)18-13(11-2-1-7-21-11)16-17-14(18)22-8-12(19)20/h1-7H,8H2,(H,19,20) |
| InChI Key | FWJRMUUTIMSFMP-UHFFFAOYSA-N |
| MDL Number | MFCD07364261 |
| Molecular Formula | C14H10ClN3O3S |
| Molecular Weight | 335.7655 |
| SMILES | OC(CSC1N(C2=CC=C(Cl)C=C2)C(C2OC=CC=2)=NN=1)=O |
| Synonyms | 2-{[4-(4-chlorophenyl)-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid,
893725-75-2,
SBB040579,
STL227774,
ZINC36724661,
AKOS000268777,
MCULE-1696779572,
NE24169,
Z1431321782,
2-[4-(4-chlorophenyl)-5-(2-furyl)-1,2,4-triazol-3-ylthio]acetic acid,
[4-(4-chlorophenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]acetic acid,
{[4-(4-chlorophenyl)-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid,
|
| Complexity | 396 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 335.013g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 335.762g/mol |
| Monoisotopic Mass | 335.013g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 106A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number