| CAS Number | 1795485-29-8 |
| Catalog Number | AG01BFXS |
| Chemical Name | oxalic acid; {1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}methanamine |
| IUPAC Name | [1-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine;oxalic acid |
| InChI | InChI=1S/C10H11FN4.C2H2O4/c11-9-3-1-8(2-4-9)6-15-7-10(5-12)13-14-15;3-1(4)2(5)6/h1-4,7H,5-6,12H2;(H,3,4)(H,5,6) |
| InChI Key | MYICKVQCVFWCSE-UHFFFAOYSA-N |
| MDL Number | MFCD28118760 |
| Molecular Formula | C12H13FN4O4 |
| Molecular Weight | 296.2544 |
| SMILES | NCC1N=NN(CC2=CC=C(F)C=C2)C=1.OC(C(O)=O)=O |
| Synonyms | 1795485-29-8,
oxalic acid; {1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}methanamine,
Z1907760172,
oxalic acid, {1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}methanamine,
|
| Complexity | 265 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 296.092g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 296.258g/mol |
| Monoisotopic Mass | 296.092g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 131A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
Lot Number