| CAS Number | 944897-41-0 |
| Catalog Number | AG019GDA(AGN-PC-0WBNIJ) |
| Chemical Name | 5-(Trifluoromethyl)-4H-1,2,4-triazole-3-carboxylic acid |
| IUPAC Name | 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid |
| InChI | InChI=1S/C4H2F3N3O2/c5-4(6,7)3-8-1(2(11)12)9-10-3/h(H,11,12)(H,8,9,10) |
| InChI Key | LFQNIGPMFGXDDD-UHFFFAOYSA-N |
| MDL Number | MFCD10696474 |
| Molecular Formula | C4H2F3N3O2 |
| Molecular Weight | 181.0728 |
| SMILES | OC(=O)c1nnc([nH]1)C(F)(F)F |
| Synonyms | 944897-41-0,
5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID,
1H-1,2,4-Triazole-3-carboxylic acid, 5-(trifluoromethyl)-,
ALBB-032470,
ZINC20439968,
AKOS006304822,
AB57434,
FT-0696796,
5-Trifluoromethyl-1H-1,2,4-triazole-3-carboxylic Acid,
LFQNIGPMFGXDDD-UHFFFAOYSA-N,
|
| Complexity | 195 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 181.01g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 181.074g/mol |
| Monoisotopic Mass | 181.01g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 78.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number