| CAS Number | 1260912-27-3 |
| Catalog Number | AG019ZQO |
| Chemical Name | 1-(3-fluorobenzyl)-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-[(3-fluorophenyl)methyl]triazole-4-carboxylic acid |
| InChI | InChI=1S/C10H8FN3O2/c11-8-3-1-2-7(4-8)5-14-6-9(10(15)16)12-13-14/h1-4,6H,5H2,(H,15,16) |
| InChI Key | LSDGCYGSFJXEKI-UHFFFAOYSA-N |
| MDL Number | MFCD16674246 |
| Molecular Formula | C10H8FN3O2 |
| Molecular Weight | 221.1878 |
| SMILES | OC(C1N=NN(CC2=CC(F)=CC=C2)C=1)=O |
| Synonyms | 1-(3-fluorobenzyl)-1H-1,2,3-triazole-4-carboxylic acid,
1260912-27-3,
1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid,
HTS025986,
STL081203,
ZINC50213496,
AKOS005712003,
MCULE-4556173827,
NE27772,
BS-11662,
F2157-0846,
Z1415889585,
C10H8FN3O2,
RP27316,
|
| Complexity | 264 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.060055g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.19g/mol |
| Monoisotopic Mass | 221.060055g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 68Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number