Research chemical
CAS Number: 1242994-56-4
![4-{[(4-Chlorophenyl)methyl]sulfanyl}-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-6-one molecular structure, CAS 1242994-56-4](/structure-images/1242994-56-4.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
50770234
Exact Mass
463.057982
InChIKey
YJIDBALHJRSGIL-UHFFFAOYSA-N
IUPAC Name
4-[(4-chlorophenyl)methylsulfanyl]-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILES String
O=c1c2sc3ncccc3c2nc(SCc2ccc(Cl)cc2)n1CCc1ccccc1
No physical property values available.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
4-{[(4-Chlorophenyl)methyl]sulfanyl}-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-6-one is identified by CAS 1242994-56-4, with molecular formula C24H18ClN3OS2, molecular weight 464, InChIKey YJIDBALHJRSGIL-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Availability, pack size, lead time, and pricing are confirmed through RFQ.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
31
H-bond acceptors
4
H-bond donors
0
Rotatable bonds
6
Ring count
5
Aromatic rings
5
Topological polar surface area
47.78 Ų
Computed LogP
6.19
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
4-{[(4-Chlorophenyl)methyl]sulfanyl}-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7. 4. 0. 0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-6-one (CAS 1242994-56-4) is maintained as a commercial cas reference with formula C24H18ClN3OS2, molecular weight 464.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.