Research chemical
CAS Number: 1058197-28-6
![3-methyl-6-{[4-(trifluoromethyl)phenyl]methyl}-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one molecular structure, CAS 1058197-28-6](/structure-images/1058197-28-6.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
25793392
Exact Mass
309.083744
InChIKey
OTRILABVUHZVIS-UHFFFAOYSA-N
IUPAC Name
3-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILES String
Cn1nnc2c(=O)n(Cc3ccc(C(F)(F)F)cc3)cnc21
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
3-methyl-6-{[4-(trifluoromethyl)phenyl]methyl}-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one is identified by CAS 1058197-28-6, with molecular formula C13H10F3N5O, molecular weight 309.25, InChIKey OTRILABVUHZVIS-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Heavy atom count
22
H-bond acceptors
6
H-bond donors
0
Rotatable bonds
2
Ring count
3
Aromatic rings
3
Topological polar surface area
65.6 Ų
Computed LogP
1.59
Fragment-like structure rule
No
Lead-like structure rule
Yes
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
3-methyl-6-{[4-(trifluoromethyl)phenyl]methyl}-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one (CAS 1058197-28-6) is maintained as a commercial cas reference with formula C13H10F3N5O, molecular weight 309. 25 g/mol, PubChem CID 25793392.
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, lead-like structure profile, 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.