| CAS Number | 1357147-39-7 |
| Catalog Number | AG00IRN1(AGN-PC-0WAXXL) |
| Chemical Name | 1-(5-Bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepane |
| IUPAC Name | 2-bromo-5-(1,4-diazepan-1-yl)-1,3,4-thiadiazole |
| InChI | InChI=1S/C7H11BrN4S/c8-6-10-11-7(13-6)12-4-1-2-9-3-5-12/h9H,1-5H2 |
| InChI Key | OIMOFEIMUFTFCL-UHFFFAOYSA-N |
| MDL Number | MFCD21333199 |
| Molecular Formula | C7H11BrN4S |
| Molecular Weight | 263.1580 |
| SMILES | [Br]C=2(SC(N1(CCNCCC1))=NN=2) |
| Synonyms | 1-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepane,
1357147-39-7,
bromothiadiazolyldiazepane,
ZX-RL003501,
MFCD21333199,
ZINC72137439,
AKOS015991246,
AG-0044,
FCH1609397,
MCULE-5357237807,
RP14811,
KS-0000223R,
OR310206,
|
| Complexity | 171 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 261.989g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 263.157g/mol |
| Monoisotopic Mass | 261.989g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 69.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number