Research chemical
CAS Number: 1105221-48-4
Product details
For laboratory research and professional procurement workflows.
PubChem CID
4601780
Exact Mass
495.172896
InChIKey
RZODWLFHOZGYSH-UHFFFAOYSA-N
IUPAC Name
1-(2,3-dihydroindol-1-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES String
CCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)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.
2-((4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(indolin-1-yl)ethanone is identified by CAS 1105221-48-4, with molecular formula C28H25N5O2S, molecular weight 495.6, InChIKey RZODWLFHOZGYSH-UHFFFAOYSA-N.
ChEMBL contains qualifying experimental assay evidence associated with DNA polymerase beta, DNA polymerase eta, DNA polymerase iota, Tyrosyl-DNA phosphodiesterase 1. These records do not establish therapeutic efficacy or clinical use.
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.
Heavy atom count
36
H-bond acceptors
7
H-bond donors
1
Rotatable bonds
7
Ring count
6
Aromatic rings
5
Topological polar surface area
76.04 Ų
Computed LogP
5.5
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
2-((4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(indolin-1-yl)ethanone (CAS 1105221-48-4) is maintained as a commercial cas reference with formula C28H25N5O2S, molecular weight 495. 60 g/mol, PubChem CID 4601780.
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.
ChEMBL reports experimental activity evidence for: DNA polymerase beta (Homo sapiens) — 2 assays; DNA polymerase eta (Homo sapiens) — 2 assays; DNA polymerase iota (Homo sapiens) — 2 assays; Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
DNA polymerase beta
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 6
Experimental evidence source: ChEMBL
DNA polymerase eta
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
DNA polymerase iota
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Tyrosyl-DNA phosphodiesterase 1
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation 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.