Research chemical
CAS Number: 477850-72-9
![5-(2,2-dimethoxyethyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-ylhydrosulfide molecular structure, CAS 477850-72-9](/structure-images/477850-72-9.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
1487877
Exact Mass
333.075882
InChIKey
PUWRFFUPZVWOFU-UHFFFAOYSA-N
IUPAC Name
3-(2,2-dimethoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILES String
COC(Cc1nnc(S)n1-c1cccc(C(F)(F)F)c1)OC
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.
5-(2,2-dimethoxyethyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-ylhydrosulfide is identified by CAS 477850-72-9, with molecular formula C13H14F3N3O2S, molecular weight 333.33, InChIKey PUWRFFUPZVWOFU-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
22
H-bond acceptors
5
H-bond donors
0
Rotatable bonds
5
Ring count
2
Aromatic rings
2
Topological polar surface area
49.17 Ų
Computed LogP
2.74
Fragment-like structure rule
No
Lead-like structure rule
Yes
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
5-(2,2-dimethoxyethyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-ylhydrosulfide (CAS 477850-72-9) is maintained as a commercial cas reference with formula C13H14F3N3O2S, molecular weight 333. 33 g/mol, PubChem CID 1487877.
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, lead-like structure profile, 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.