| CAS Number | 1221724-12-4 |
| Catalog Number | AG01A86M |
| Chemical Name | 1-phenyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid |
| InChI | InChI=1S/C10H6F3N3O2/c11-10(12,13)8-7(9(17)18)14-15-16(8)6-4-2-1-3-5-6/h1-5H,(H,17,18) |
| InChI Key | IAMLWIIYRLEEKN-UHFFFAOYSA-N |
| MDL Number | MFCD15209644 |
| Molecular Formula | C10H6F3N3O2 |
| Molecular Weight | 257.1687 |
| SMILES | OC(C1=C(C(F)(F)F)N(C2=CC=CC=C2)N=N1)=O |
| Synonyms | 1-phenyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid,
1221724-12-4,
AC1Q72D4,
CTK7J1185,
ZINC45891920,
AKOS005260323,
MCULE-5767265469,
NE48517,
NCGC00292238-01,
EN300-60864,
AB01296146-01,
Z992717082,
|
| Complexity | 318 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.172g/mol |
| Monoisotopic Mass | 257.041g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number