Research chemical
CAS Number: 338954-12-4
![N-[1-(5-{[4-(tert-butyl)benzyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide molecular structure, CAS 338954-12-4](/structure-images/338954-12-4.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
3571231
Exact Mass
552.202897
InChIKey
OIDHYMSNFYGTAV-UHFFFAOYSA-N
IUPAC Name
N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
SMILES String
CCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
No physical property values available.
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.
N-[1-(5-{[4-(tert-butyl)benzyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide is identified by CAS 338954-12-4, with molecular formula C29H33FN4O2S2, molecular weight 552.7, InChIKey OIDHYMSNFYGTAV-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
38
H-bond acceptors
6
H-bond donors
1
Rotatable bonds
10
Ring count
4
Aromatic rings
4
Topological polar surface area
76.88 Ų
Computed LogP
6.29
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
N-[1-(5-{[4-(tert-butyl)benzyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide (CAS 338954-12-4) is maintained as a commercial cas reference with formula C29H33FN4O2S2, molecular weight 552. 70 g/mol, PubChem CID 3571231.
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.