Research chemical
CAS Number: 539807-76-6
![methyl 4-[({[5-(2,4-dichlorophenyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate molecular structure, CAS 539807-76-6](/structure-images/539807-76-6.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
4453695
Exact Mass
526.063317
InChIKey
JBUPHVGLNYYTQQ-UHFFFAOYSA-N
IUPAC Name
methyl 4-[[2-[[5-(2,4-dichlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILES String
COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2-c2cccc(C)c2)cc1
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
methyl 4-[({[5-(2,4-dichlorophenyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is identified by CAS 539807-76-6, with molecular formula C25H20Cl2N4O3S, molecular weight 527.4, InChIKey JBUPHVGLNYYTQQ-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.
Heavy atom count
35
H-bond acceptors
7
H-bond donors
1
Rotatable bonds
7
Ring count
4
Aromatic rings
4
Topological polar surface area
86.11 Ų
Computed LogP
6.07
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
methyl 4-[({[5-(2,4-dichlorophenyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate (CAS 539807-76-6) is maintained as a commercial cas reference with formula C25H20Cl2N4O3S, molecular weight 527. 40 g/mol, PubChem CID 4453695.
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.