| CAS Number | 1803598-64-2 |
| Catalog Number | AG01ACDU |
| Chemical Name | Sodium 2-([4-(furan-2-ylmethyl)-5-(pyridin-4-yl)-4h-1,2,4-triazol-3-yl]sulfanyl)acetate |
| IUPAC Name | sodium;2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate |
| InChI | InChI=1S/C14H12N4O3S.Na/c19-12(20)9-22-14-17-16-13(10-3-5-15-6-4-10)18(14)8-11-2-1-7-21-11;/h1-7H,8-9H2,(H,19,20);/q;+1/p-1 |
| InChI Key | BBCDAAFYFHKHKL-UHFFFAOYSA-M |
| MDL Number | MFCD26407957 |
| Molecular Formula | C14H11N4NaO3S |
| Molecular Weight | 338.3169 |
| SMILES | [Na+].[O-]C(CSC1N(CC2OC=CC=2)C(C2=CC=NC=C2)=NN=1)=O |
| Synonyms | sodium 2-{[4-(furan-2-ylmethyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate,
1803598-64-2,
NE48728,
|
| Complexity | 387 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 338.045g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 338.317g/mol |
| Monoisotopic Mass | 338.045g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 122A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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