| CAS Number | 1249518-17-9 |
| Catalog Number | AG019SDU |
| Chemical Name | 3-(4-phenyl-4H-1,2,4-triazol-3-yl)propanoic acid |
| IUPAC Name | 3-(4-phenyl-1,2,4-triazol-3-yl)propanoic acid |
| InChI | InChI=1S/C11H11N3O2/c15-11(16)7-6-10-13-12-8-14(10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16) |
| InChI Key | CPWNJIVOJXZWKU-UHFFFAOYSA-N |
| MDL Number | MFCD16852467 |
| Molecular Formula | C11H11N3O2 |
| Molecular Weight | 217.2239 |
| SMILES | OC(CCC1N(C2=CC=CC=C2)C=NN=1)=O |
| Synonyms | 3-(4-phenyl-4H-1,2,4-triazol-3-yl)propanoic acid,
1249518-17-9,
ZINC54526976,
AKOS008152791,
MCULE-5290559269,
NE39550,
EN300-93273,
Z1267881616,
|
| Complexity | 241 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 217.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 217.228g/mol |
| Monoisotopic Mass | 217.085g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number