Research chemical
CAS Number: 112800-84-7
![5H-1,2,4-Triazino[5,6-b]indole, 5-ethyl-3-[(phenylmethyl)thio]- molecular structure, CAS 112800-84-7](/structure-images/112800-84-7.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
5308853
Exact Mass
320.109568
InChIKey
IXHUXPBSFWTGTG-UHFFFAOYSA-N
IUPAC Name
3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole
SMILES String
CCn1c2ccccc2c2nnc(SCc3ccccc3)nc21
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.
5H-1,2,4-Triazino[5,6-b]indole, 5-ethyl-3-[(phenylmethyl)thio]- is identified by CAS 112800-84-7, with molecular formula C18H16N4S, molecular weight 320.4, InChIKey IXHUXPBSFWTGTG-UHFFFAOYSA-N.
ChEMBL contains qualifying experimental assay evidence associated with Nuclear receptor ROR-gamma, Tyrosyl-DNA phosphodiesterase 1. These records do not establish therapeutic efficacy or clinical use.
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.
Heavy atom count
23
H-bond acceptors
4
H-bond donors
0
Rotatable bonds
4
Ring count
4
Aromatic rings
4
Topological polar surface area
43.6 Ų
Computed LogP
4.29
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
5H-1,2,4-Triazino[5,6-b]indole, 5-ethyl-3-[(phenylmethyl)thio]- (CAS 112800-84-7) is maintained as a commercial cas reference with formula C18H16N4S, molecular weight 320. 40 g/mol, PubChem CID 5308853.
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.
ChEMBL reports experimental activity evidence for: Nuclear receptor ROR-gamma (Mus musculus) — 2 assays; Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Nuclear receptor ROR-gamma
Mus musculus · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 5.9
Experimental evidence source: ChEMBL
Tyrosyl-DNA phosphodiesterase 1
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.