Research chemical
CAS Number: 694462-86-7
![N-[[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide molecular structure, CAS 694462-86-7](/structure-images/694462-86-7.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2945379
Exact Mass
514.163454
InChIKey
JBIGSJWSKFZKFC-UHFFFAOYSA-N
SMILES String
CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C
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.
N-[[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide is identified by CAS 694462-86-7, with molecular formula C23H26N6O6S, molecular weight 514.6, InChIKey JBIGSJWSKFZKFC-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Heavy atom count
36
H-bond acceptors
12
H-bond donors
2
Rotatable bonds
11
Ring count
3
Aromatic rings
3
Topological polar surface area
150.51 Ų
Computed LogP
3.19
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-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide (CAS 694462-86-7) is maintained as a commercial cas reference with formula C23H26N6O6S, molecular weight 514. 60 g/mol, PubChem CID 2945379.
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.