Research chemical
CAS Number: 828280-86-0
![5-(7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol molecular structure, CAS 828280-86-0](/structure-images/828280-86-0.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
4776074
Exact Mass
452.159472
InChIKey
LJXGBAVMQFCCRK-UHFFFAOYSA-N
IUPAC Name
3-[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILES String
Cc1ccc(-n2c(S)nnc2-c2cnn3c2NC(c2ccccc2)CC3C(F)F)c(C)c1
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.
5-(7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol is identified by CAS 828280-86-0, with molecular formula C23H22F2N6S, molecular weight 452.5, InChIKey LJXGBAVMQFCCRK-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
32
H-bond acceptors
6
H-bond donors
1
Rotatable bonds
4
Ring count
5
Aromatic rings
4
Topological polar surface area
60.56 Ų
Computed LogP
5.4
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
5-(7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol (CAS 828280-86-0) is maintained as a commercial cas reference with formula C23H22F2N6S, molecular weight 452.
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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.