Research chemical
CAS Number: 400074-88-6
![3-(4-allyl-5-{[4-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-1-(2,4-dichlorobenzyl)-2(1H)-pyridinone molecular structure, CAS 400074-88-6](/structure-images/400074-88-6.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2766610
Exact Mass
550.060872
InChIKey
XMHSRGQIODVSJC-UHFFFAOYSA-N
IUPAC Name
1-[(2,4-dichlorophenyl)methyl]-3-[4-prop-2-enyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one
SMILES String
C=CCn1c(SCc2ccc(C(F)(F)F)cc2)nnc1-c1cccn(Cc2ccc(Cl)cc2Cl)c1=O
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.
3-(4-allyl-5-{[4-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-1-(2,4-dichlorobenzyl)-2(1H)-pyridinone is identified by CAS 400074-88-6, with molecular formula C25H19Cl2F3N4OS, molecular weight 551.4, InChIKey XMHSRGQIODVSJC-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
36
H-bond acceptors
5
H-bond donors
0
Rotatable bonds
8
Ring count
4
Aromatic rings
4
Topological polar surface area
52.71 Ų
Computed LogP
6.96
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
3-(4-allyl-5-{[4-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-1-(2,4-dichlorobenzyl)-2(1H)-pyridinone (CAS 400074-88-6) is maintained as a commercial cas reference with formula C25H19Cl2F3N4OS, molecular weight 551. 40 g/mol, PubChem CID 2766610.
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.