| CAS Number | 1011426-49-5 |
| Catalog Number | AG008U6O |
| Chemical Name | sodium 2-{[5-(4-chlorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate |
| IUPAC Name | sodium;2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate |
| InChI | InChI=1S/C13H12ClN3O2S.Na/c1-2-7-17-12(9-3-5-10(14)6-4-9)15-16-13(17)20-8-11(18)19;/h2-6H,1,7-8H2,(H,18,19);/q;+1/p-1 |
| InChI Key | YPJIBEHUMLGUEZ-UHFFFAOYSA-M |
| MDL Number | MFCD06671737 |
| Molecular Formula | C13H11ClN3NaO2S |
| Molecular Weight | 331.7531 |
| SMILES | [Na+].[O-]C(CSC1N(CC=C)C(C2=CC=C(Cl)C=C2)=NN=1)=O |
| Synonyms | sodium 2-{[5-(4-chlorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate,
1011426-49-5,
EN300-10386,
sodium {[4-allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]thio}acetate,
AC1Q1V91,
CTK5J4713,
AKOS008043640,
MCULE-4385877979,
NE13415,
J-524812,
Z89264777,
2-ethyl-1H-benzimidazol-1-amine,
tert-butyl piperazine-1-carboxylate,
|
| Complexity | 356 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 331.016g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 331.75g/mol |
| Monoisotopic Mass | 331.016g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 96.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number