Research chemical
CAS Number: 694468-97-8
![3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid molecular structure, CAS 694468-97-8](/structure-images/694468-97-8.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2196804
Exact Mass
485.136905
InChIKey
HQRQCHNQHYBFDX-UHFFFAOYSA-N
IUPAC Name
3-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILES String
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1OC
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.
3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid is identified by CAS 694468-97-8, with molecular formula C22H23N5O6S, molecular weight 485.5, InChIKey HQRQCHNQHYBFDX-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.
Heavy atom count
34
H-bond acceptors
11
H-bond donors
3
Rotatable bonds
10
Ring count
3
Aromatic rings
3
Topological polar surface area
144.67 Ų
Computed LogP
2.19
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
3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid (CAS 694468-97-8) is maintained as a commercial cas reference with formula C22H23N5O6S, molecular weight 485.
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.