Research chemical
CAS Number: 1158781-32-8
![7-[4-chloro-3-(trifluoromethyl)phenyl]-2-(methylthio)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one molecular structure, CAS 1158781-32-8](/structure-images/1158781-32-8.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
38022087
Exact Mass
411.016843
InChIKey
KQQDFKKKJVDOON-UHFFFAOYSA-N
IUPAC Name
11-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILES String
CSc1nc2ncc3c(=O)n(-c4ccc(Cl)c(C(F)(F)F)c4)ccc3n2n1
No physical property values available.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
7-[4-chloro-3-(trifluoromethyl)phenyl]-2-(methylthio)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one is identified by CAS 1158781-32-8, with molecular formula C16H9ClF3N5OS, molecular weight 411.8, InChIKey KQQDFKKKJVDOON-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
27
H-bond acceptors
6
H-bond donors
0
Rotatable bonds
2
Ring count
4
Aromatic rings
4
Topological polar surface area
65.08 Ų
Computed LogP
3.82
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
7-[4-chloro-3-(trifluoromethyl)phenyl]-2-(methylthio)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one (CAS 1158781-32-8) is maintained as a commercial cas reference with formula C16H9ClF3N5OS, molecular weight 411. 80 g/mol, PubChem CID 38022087.
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.