Research chemical
CAS Number: 694484-87-2
![methyl 4-[({[4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate molecular structure, CAS 694484-87-2](/structure-images/694484-87-2.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2947083
Exact Mass
440.151826
InChIKey
BNHWHNCUHYDUKD-UHFFFAOYSA-N
IUPAC Name
methyl 4-[[2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILES String
CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1C(C)Oc1ccccc1
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-[({[4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is identified by CAS 694484-87-2, with molecular formula C22H24N4O4S, molecular weight 440.5, InChIKey BNHWHNCUHYDUKD-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
31
H-bond acceptors
8
H-bond donors
1
Rotatable bonds
9
Ring count
3
Aromatic rings
3
Topological polar surface area
95.34 Ų
Computed LogP
3.96
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-[({[4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate (CAS 694484-87-2) is maintained as a commercial cas reference with formula C22H24N4O4S, molecular weight 440. 50 g/mol, PubChem CID 2947083.
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.