HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 2906880Generated: November 4, 2026
6-(1,3-Benzodioxol-5-yl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
https://huagongshe.com/en/chemical/2906880
Identifiers & Physical Properties
| CAS No. | 430459-54-4 |
|---|
| Molecular formula | C24H17ClN4O3S |
|---|
| Average molar mass | 476.9 g/mol |
|---|
| Monoisotopic mass | 476.0709893 g/mol |
|---|
| SMILES | Clc1ccc(CSc2nnc3c(n2)OC(c2ccc4c(c2)OCO4)Nc2ccccc2-3)cc1 |
|---|
| InChIKey | MJDFSZAOSDSUHQ-UHFFFAOYSA-N |
|---|
| PubChem CID | 2906880 |
|---|
| DTXSID | DTXSID601108865 |
|---|
Chemical & Physical Properties
| XLogP | 5.3 |
|---|
| Topological polar surface area | 104 |
|---|
| Hydrogen bond donors | 1 |
|---|
| Hydrogen bond acceptors | 8 |
|---|
| Rotatable bonds | 4 |
|---|
| Heavy atoms | 33 |
|---|
| Formal charge | 0 |
|---|
| Complexity | 657 |
|---|
![6-(1,3-Benzodioxol-5-yl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine molecular structure](/img/chemical/2906880.png)