| CAS Number | 1038305-08-6 |
| Catalog Number | AG01A14X |
| Chemical Name | 2-({4-amino-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid |
| IUPAC Name | 2-[[4-amino-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid |
| InChI | InChI=1S/C11H9F3N4O2S/c12-11(13,14)7-3-1-6(2-4-7)9-16-17-10(18(9)15)21-5-8(19)20/h1-4H,5,15H2,(H,19,20) |
| InChI Key | NVJORDDINBLNKO-UHFFFAOYSA-N |
| MDL Number | MFCD24369161 |
| Molecular Formula | C11H9F3N4O2S |
| Molecular Weight | 318.2750 |
| SMILES | NN1C(C2=CC=C(C(F)(F)F)C=C2)=NN=C1SCC(O)=O |
| Synonyms | 2-({4-amino-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid,
1038305-08-6,
ZINC20588323,
AKOS009276530,
NE60535,
|
| Complexity | 377 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 318.04g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 318.274g/mol |
| Monoisotopic Mass | 318.04g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 119A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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