| CAS Number | 1221724-13-5 |
| Catalog Number | AG01A86O |
| Chemical Name | 1-(4-Bromophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid |
| InChI | InChI=1S/C10H5BrF3N3O2/c11-5-1-3-6(4-2-5)17-8(10(12,13)14)7(9(18)19)15-16-17/h1-4H,(H,18,19) |
| InChI Key | WJYFVXDTZMKXGZ-UHFFFAOYSA-N |
| MDL Number | MFCD15209646 |
| Molecular Formula | C10H5BrF3N3O2 |
| Molecular Weight | 336.0648 |
| SMILES | OC(C1=C(C(F)(F)F)N(C2=CC=C(Br)C=C2)N=N1)=O |
| Synonyms | 1-(4-bromophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid,
1221724-13-5,
AC1Q72D2,
CTK7J1183,
ZINC47843838,
AKOS005260311,
MCULE-7623856664,
NE35322,
NCGC00291934-01,
EN300-60866,
AB01296468-01,
Z993991182,
|
| Complexity | 347 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 334.952g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 336.068g/mol |
| Monoisotopic Mass | 334.952g/mol |
| Rotatable Bond Count | 2 |
| 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