Research chemical
CAS Number: 863458-31-5
![1-(4-chlorophenyl)-2-((3-(4-fluorobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)thio)ethanone molecular structure, CAS 863458-31-5](/structure-images/863458-31-5.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
18554399
Exact Mass
413.051337
InChIKey
LLLNQQRTWXUFQI-UHFFFAOYSA-N
IUPAC Name
1-(4-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
SMILES String
O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)c1ccc(Cl)cc1
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
1-(4-chlorophenyl)-2-((3-(4-fluorobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)thio)ethanone is identified by CAS 863458-31-5, with molecular formula C19H13ClFN5OS, molecular weight 413.9, InChIKey LLLNQQRTWXUFQI-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Heavy atom count
28
H-bond acceptors
6
H-bond donors
0
Rotatable bonds
6
Ring count
4
Aromatic rings
4
Topological polar surface area
73.56 Ų
Computed LogP
4.04
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
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
1-(4-chlorophenyl)-2-((3-(4-fluorobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)thio)ethanone (CAS 863458-31-5) is maintained as a commercial cas reference with formula C19H13ClFN5OS, molecular weight 413. 90 g/mol, PubChem CID 18554399.
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, drug-like rule profile.
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.