| CAS Number | 862112-25-2 |
| Catalog Number | AG00IDYJ(AGN-PC-0WG3UD) |
| Chemical Name | 5-(Trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 5-(trifluoromethyl)-2H-triazole-4-carboxylic acid |
| InChI | InChI=1S/C4H2F3N3O2/c5-4(6,7)2-1(3(11)12)8-10-9-2/h(H,11,12)(H,8,9,10) |
| InChI Key | KUDUCYMVMGREMJ-UHFFFAOYSA-N |
| MDL Number | MFCD20658941 |
| Molecular Formula | C4H2F3N3O2 |
| Molecular Weight | 181.0728 |
| SMILES | O=C(C1=C(C(F)(F)F)NN=N1)O |
| Synonyms | 5-(Trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid,
862112-25-2,
5-(trifluoromethyl)-2H-triazole-4-carboxylic acid,
SCHEMBL1929855,
SCHEMBL20531621,
KUDUCYMVMGREMJ-UHFFFAOYSA-N,
MFCD20658941,
ZINC75395296,
AKOS022667873,
AKOS023204720,
AS-39770,
CS-0038975,
F8885-7772,
|
| 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 | 0.4 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number