Research chemical
CAS Number: 689749-99-3
![Ethyl 2-[[4-(3-methylphenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate molecular structure, CAS 689749-99-3](/structure-images/689749-99-3.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2159417
Exact Mass
455.12634
InChIKey
XTGSVGNMKBYRMU-UHFFFAOYSA-N
SMILES String
CCOC(=O)CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1-c1cccc(C)c1
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.
Ethyl 2-[[4-(3-methylphenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is identified by CAS 689749-99-3, with molecular formula C21H21N5O5S, molecular weight 455.5, InChIKey XTGSVGNMKBYRMU-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
32
H-bond acceptors
10
H-bond donors
1
Rotatable bonds
9
Ring count
3
Aromatic rings
3
Topological polar surface area
129.25 Ų
Computed LogP
3.07
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
Ethyl 2-[[4-(3-methylphenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CAS 689749-99-3) is maintained as a commercial cas reference with formula C21H21N5O5S, molecular weight 455. 50 g/mol, PubChem CID 2159417.
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.