Research chemical
CAS Number: 1171390-94-5
![1-((3-(benzo[d][1,3]dioxol-5-yl)-1,2,4-oxadiazol-5-yl)methyl)-5-(3-chloro-4-fluorophenyl)-1,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(3aH,5H)-dione molecular structure, CAS 1171390-94-5](/structure-images/1171390-94-5.png?v=struct-v3)
Product details
PubChem CID
44117708
Exact Mass
470.054173
InChIKey
ZYKXQBDURDNIMP-UHFFFAOYSA-N
IUPAC Name
3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-chloro-4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILES String
O=C1C2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)C2C(=O)N1c1ccc(F)c(Cl)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.
1-((3-(benzo[d][1,3]dioxol-5-yl)-1,2,4-oxadiazol-5-yl)methyl)-5-(3-chloro-4-fluorophenyl)-1,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(3aH,5H)-dione is identified by CAS 1171390-94-5, with molecular formula C20H12ClFN6O5, molecular weight 470.8, InChIKey ZYKXQBDURDNIMP-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.
For laboratory research and professional procurement workflows.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
33
H-bond acceptors
11
H-bond donors
0
Rotatable bonds
4
Ring count
6
Aromatic rings
3
Topological polar surface area
122.72 Ų
Computed LogP
2.75
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
80 g/mol, PubChem CID 44117708.
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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.