| CAS Number | 15777-64-7 |
| Catalog Number | AG00J2E4(AGN-PC-0NHYLT) |
| Chemical Name | 5-Bromo-1,2-dihydro-3H-1,2,4-triazol-3-one |
| IUPAC Name | 3-bromo-1,4-dihydro-1,2,4-triazol-5-one |
| InChI | InChI=1S/C2H2BrN3O/c3-1-4-2(7)6-5-1/h(H2,4,5,6,7) |
| InChI Key | XHRDIOPKANMTOK-UHFFFAOYSA-N |
| MDL Number | MFCD20502839 |
| Molecular Formula | C2H2BrN3O |
| Molecular Weight | 163.9608 |
| SMILES | OC1NN=C(Br)N=1 |
| Synonyms | 3-bromo-1H-1,2,4-triazol-5-ol,
15777-64-7,
5-bromo-1H-1,2,4-triazol-3-ol,
ALBB-027802,
BBL033636,
MFCD20502839,
STL319851,
ZINC38879333,
AKOS022141410,
AKOS025116441,
MCULE-1124720587,
1H-1,2,4-triazol-5-ol, 3-bromo-,
Y-8315,
1-(1H-Indol-3-yl)-1-butanone,
|
| Complexity | 131 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 162.938g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 163.962g/mol |
| Monoisotopic Mass | 162.938g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 53.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number