Research chemical
CAS Number: 1013776-27-6
Product details
For laboratory research and professional procurement workflows.
PubChem CID
16880855
Exact Mass
391.123359
InChIKey
HMVPVTMNRBGRBH-UHFFFAOYSA-N
IUPAC Name
3-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazole
SMILES String
CCOc1nn(CC)cc1-c1nnc(SCc2ccccc2Cl)n1CC
No physical property values available.
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-((2-chlorobenzyl)thio)-5-(3-ethoxy-1-ethyl-1H-pyrazol-4-yl)-4-ethyl-4H-1,2,4-triazole is identified by CAS 1013776-27-6, with molecular formula C18H22ClN5OS, molecular weight 391.9, InChIKey HMVPVTMNRBGRBH-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.
XLogP
3.6
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
26
H-bond acceptors
6
H-bond donors
0
Rotatable bonds
8
Ring count
3
Aromatic rings
3
Topological polar surface area
57.76 Ų
Computed LogP
4.53
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-((2-chlorobenzyl)thio)-5-(3-ethoxy-1-ethyl-1H-pyrazol-4-yl)-4-ethyl-4H-1,2,4-triazole (CAS 1013776-27-6) is an English MolGraph catalog reference, molecular formula C18H22ClN5OS and molecular weight 391. 90 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.