Research chemical
CAS Number: 1171581-12-6
![1-(4-bromo-3-methylphenyl)-5-(3-fluoro-4-methylphenyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione molecular structure, CAS 1171581-12-6](/structure-images/1171581-12-6.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
44117536
Exact Mass
416.02842
InChIKey
WUCLKLRJAOLQEK-UHFFFAOYSA-N
IUPAC Name
3-(4-bromo-3-methylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILES String
Cc1ccc(N2C(=O)C3N=NN(c4ccc(Br)c(C)c4)C3C2=O)cc1F
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
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.
1-(4-bromo-3-methylphenyl)-5-(3-fluoro-4-methylphenyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione is identified by CAS 1171581-12-6, with molecular formula C18H14BrFN4O2, molecular weight 417.2, InChIKey WUCLKLRJAOLQEK-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.
Heavy atom count
26
H-bond acceptors
6
H-bond donors
0
Rotatable bonds
2
Ring count
4
Aromatic rings
2
Topological polar surface area
65.34 Ų
Computed LogP
3.7
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
1-(4-bromo-3-methylphenyl)-5-(3-fluoro-4-methylphenyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione (CAS 1171581-12-6) is maintained as a commercial cas reference with formula C18H14BrFN4O2, molecular weight 417. 20 g/mol, PubChem CID 44117536.
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.