Research chemical
CAS Number: 1040709-80-5
Product details
For laboratory research and professional procurement workflows.
PubChem CID
29129092
Exact Mass
424.062156
InChIKey
KRHIQTDCYGWFAD-UHFFFAOYSA-N
IUPAC Name
5-(3-chlorophenyl)-4-methyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILES String
CSc1nnc(-n2ccc3c(nnc4c(-c5cccc(Cl)c5)c(C)nn43)c2=O)[nH]1
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.
C18H13ClN8OS is identified by CAS 1040709-80-5, with molecular formula C18H13ClN8OS, molecular weight 424.9, InChIKey KRHIQTDCYGWFAD-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.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
29
H-bond acceptors
9
H-bond donors
1
Rotatable bonds
3
Ring count
5
Aromatic rings
5
Topological polar surface area
106.65 Ų
Computed LogP
2.9
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
C18H13ClN8OS (CAS 1040709-80-5) is maintained as a commercial cas reference with formula C18H13ClN8OS, molecular weight 424. 90 g/mol, PubChem CID 29129092.
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.