Research chemical
CAS Number: 391942-91-9
Product details
For laboratory research and professional procurement workflows.
PubChem CID
23996710
Exact Mass
603.03581
InChIKey
GUJFHOZWBNSKTC-UHFFFAOYSA-N
IUPAC Name
N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
SMILES String
COc1cc(OC)cc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccc(Br)cc2)c1
No physical property values available.
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.
N-((4-(4-bromophenyl)-5-((2-((5-methyl-1,3,4-thiadiazol-2-yl)amino)-2-oxoethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)-3,5-dimethoxybenzamide is identified by CAS 391942-91-9, with molecular formula C23H22BrN7O4S2, molecular weight 604.5, InChIKey GUJFHOZWBNSKTC-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
37
H-bond acceptors
11
H-bond donors
2
Rotatable bonds
10
Ring count
4
Aromatic rings
4
Topological polar surface area
133.15 Ų
Computed LogP
3.87
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
N-((4-(4-bromophenyl)-5-((2-((5-methyl-1,3,4-thiadiazol-2-yl)amino)-2-oxoethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)-3,5-dimethoxybenzamide (CAS 391942-91-9) is maintained as a commercial cas reference with formula C23H22BrN7O4S2, molecular weight 604.
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.