Research chemical
CAS Number: 591763-27-8
![3-methyl-N-{[4-methyl-5-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide molecular structure, CAS 591763-27-8](/structure-images/591763-27-8.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2937791
Exact Mass
423.172896
InChIKey
KFJJEXGOQRVWEN-UHFFFAOYSA-N
IUPAC Name
3-methyl-N-[[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILES String
Cc1cccc(C(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)n2C)c1
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
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.
3-methyl-N-{[4-methyl-5-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide is identified by CAS 591763-27-8, with molecular formula C22H25N5O2S, molecular weight 423.5, InChIKey KFJJEXGOQRVWEN-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
30
H-bond acceptors
7
H-bond donors
2
Rotatable bonds
9
Ring count
3
Aromatic rings
3
Topological polar surface area
88.91 Ų
Computed LogP
2.5
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
3-methyl-N-{[4-methyl-5-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide (CAS 591763-27-8) is maintained as a commercial cas reference with formula C22H25N5O2S, molecular weight 423. 50 g/mol, PubChem CID 2937791.
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.