| CAS Number | 1155462-78-4 |
| Catalog Number | AG01AJB4 |
| Chemical Name | 5-ethyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid |
| IUPAC Name | 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid |
| InChI | InChI=1S/C11H11N3O2/c1-2-9-12-10(11(15)16)13-14(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,15,16) |
| InChI Key | FYEYFUIBSCBRKD-UHFFFAOYSA-N |
| MDL Number | MFCD12106553 |
| Molecular Formula | C11H11N3O2 |
| Molecular Weight | 217.2239 |
| SMILES | CCC1N(C2=CC=CC=C2)N=C(C(O)=O)N=1 |
| Synonyms | 5-ethyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid,
1155462-78-4,
ZINC36879546,
AKOS008139830,
MCULE-7990903527,
NE20222,
EN300-80243,
Z1259341000,
|
| Complexity | 254 |
| 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 | 3 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number