Research chemical
CAS Number: 478066-93-2
![N-[1-(5-{[4-(tert-butyl)benzyl]sulfanyl}-4-phenyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenecarboxamide molecular structure, CAS 478066-93-2](/structure-images/478066-93-2.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
4589309
Exact Mass
564.235911
InChIKey
KHZUPTKHDOYZRR-UHFFFAOYSA-N
IUPAC Name
N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzamide
SMILES String
CC(C)(C)c1ccc(CSc2nnc(C(Cc3ccccc3)NC(=O)c3ccc(F)cc3)n2-c2ccccc2)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.
N-[1-(5-{[4-(tert-butyl)benzyl]sulfanyl}-4-phenyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenecarboxamide is identified by CAS 478066-93-2, with molecular formula C34H33FN4OS, molecular weight 564.7, InChIKey KHZUPTKHDOYZRR-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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Heavy atom count
41
H-bond acceptors
5
H-bond donors
1
Rotatable bonds
9
Ring count
5
Aromatic rings
5
Topological polar surface area
59.81 Ų
Computed LogP
7.71
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-phenyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenecarboxamide (CAS 478066-93-2) is maintained as a commercial cas reference with formula C34H33FN4OS, molecular weight 564. 70 g/mol, PubChem CID 4589309.
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.