| CAS Number | 1803591-94-7 |
| Catalog Number | AG01BD7D(AGN-PC-0WOR0I) |
| Chemical Name | 4-(3-aminophenyl)-1,2,4-triazolidine-3,5-dione hydrochloride |
| IUPAC Name | 4-(3-aminophenyl)-1,2,4-triazolidine-3,5-dione;hydrochloride |
| InChI | InChI=1S/C8H8N4O2.ClH/c9-5-2-1-3-6(4-5)12-7(13)10-11-8(12)14;/h1-4H,9H2,(H,10,13)(H,11,14);1H |
| InChI Key | OWPWKWMYZDKSPV-UHFFFAOYSA-N |
| MDL Number | MFCD28023779 |
| Molecular Formula | C8H9ClN4O2 |
| Molecular Weight | 228.6357 |
| SMILES | Cl.NC1=CC(N2C(=O)NNC2=O)=CC=C1 |
| Synonyms | 4-(3-aminophenyl)-1,2,4-triazolidine-3,5-dione hydrochloride,
1803591-94-7,
AKOS026741436,
|
| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 228.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 228.636g/mol |
| Monoisotopic Mass | 228.041g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 87.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
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