| CAS Number | 1154371-22-8 |
| Catalog Number | AG01AJC3 |
| Chemical Name | 1-(3-fluorophenyl)-5-(propan-2-yl)-1H-1,2,4-triazole-3-carboxylic acid |
| IUPAC Name | 1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid |
| InChI | InChI=1S/C12H12FN3O2/c1-7(2)11-14-10(12(17)18)15-16(11)9-5-3-4-8(13)6-9/h3-7H,1-2H3,(H,17,18) |
| InChI Key | AWEGZPJXQJJULL-UHFFFAOYSA-N |
| MDL Number | MFCD12106521 |
| Molecular Formula | C12H12FN3O2 |
| Molecular Weight | 249.2410 |
| SMILES | CC(C1N(C2=CC(F)=CC=C2)N=C(C(O)=O)N=1)C |
| Synonyms | 1-(3-fluorophenyl)-5-(propan-2-yl)-1H-1,2,4-triazole-3-carboxylic acid,
1154371-22-8,
ZINC36879337,
AKOS008139829,
MCULE-3335245900,
NE26213,
EN300-80321,
Z1259340028,
|
| Complexity | 314 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 249.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 249.245g/mol |
| Monoisotopic Mass | 249.091g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
Lot Number