Research chemical
CAS Number: 539812-19-6
![Methyl 4-[({[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetyl)amino]benzoate molecular structure, CAS 539812-19-6](/structure-images/539812-19-6.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
3737179
Exact Mass
544.214427
InChIKey
LWEJYSZOLGOZDU-UHFFFAOYSA-N
IUPAC Name
methyl 4-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILES String
COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)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.
Methyl 4-[({[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetyl)amino]benzoate is identified by CAS 539812-19-6, with molecular formula C30H32N4O4S, molecular weight 544.7, InChIKey LWEJYSZOLGOZDU-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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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
39
H-bond acceptors
8
H-bond donors
1
Rotatable bonds
9
Ring count
4
Aromatic rings
4
Topological polar surface area
95.34 Ų
Computed LogP
5.97
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
Methyl 4-[({[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetyl)amino]benzoate (CAS 539812-19-6) is maintained as a commercial cas reference with formula C30H32N4O4S, molecular weight 544. 70 g/mol, PubChem CID 3737179.
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.