Research chemical
CAS Number: 391939-10-9
Product details
For laboratory research and professional procurement workflows.
PubChem CID
3686270
Exact Mass
580.129567
InChIKey
OFPMVEMJJVVIEJ-UHFFFAOYSA-N
IUPAC Name
2-chloro-N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-5-nitrobenzamide
SMILES String
CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cc([N+](=O)[O-])ccc3Cl)n2-c2cccc(C)c2)cc1
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.
2-chloro-N-((5-((2-((4-ethoxyphenyl)amino)-2-oxoethyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)-5-nitrobenzamide is identified by CAS 391939-10-9, with molecular formula C27H25ClN6O5S, molecular weight 581, InChIKey OFPMVEMJJVVIEJ-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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
40
H-bond acceptors
11
H-bond donors
2
Rotatable bonds
11
Ring count
4
Aromatic rings
4
Topological polar surface area
141.28 Ų
Computed LogP
5.2
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
2-chloro-N-((5-((2-((4-ethoxyphenyl)amino)-2-oxoethyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)-5-nitrobenzamide (CAS 391939-10-9) is maintained as a commercial cas reference with formula C27H25ClN6O5S, molecular weight 581.
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.