Research chemical
3-[(2-chloro-6-fluorobenzyl)sulfanyl]-4-(propan-2-yl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole
CAS Number: 774550-39-9
![3-[(2-chloro-6-fluorobenzyl)sulfanyl]-4-(propan-2-yl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole molecular structure, CAS 774550-39-9](/structure-images/774550-39-9.png?v=struct-v3)
Product details
Identity & specification
- Molecular formula
- C20H21ClFN3S2
- Molecular weight
- 422 g/mol
- Product type
- Research-use catalog compound
- Documentation
- COA / SDS available by request
For laboratory research and professional procurement workflows.
Technical identifiers
Show PubChem, InChIKey, IUPAC, and SMILES
PubChem CID
17383532
Exact Mass
421.084946
InChIKey
KHODSPDEWKKUTP-UHFFFAOYSA-N
IUPAC Name
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
SMILES String
CC(C)n1c(SCc2c(F)cccc2Cl)nnc1-c1csc2c1CCCC2
Physical Properties
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Computed Structure Descriptors
Show calculated structure fields
Heavy atom count
27
H-bond acceptors
3
H-bond donors
0
Rotatable bonds
5
Ring count
4
Aromatic rings
3
Topological polar surface area
30.71 Ų
Computed LogP
6.55
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
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.
Catalog Facts
Structural features
3-[(2-chloro-6-fluorobenzyl)sulfanyl]-4-(propan-2-yl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole (CAS 774550-39-9) is maintained as a commercial cas reference with formula C20H21ClFN3S2, molecular weight 422. 00 g/mol, PubChem CID 17383532.
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.
Documentation needs
Review supplier documentation before handling; for research use only.
Applications & Classification
Safety & Handling
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Catalog navigation
Related Catalog Entries
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Procurement questions
What are the key identifiers for 3-[(2-chloro-6-fluorobenzyl)sulfanyl]-4-(propan-2-yl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole (CAS 774550-39-9)?
3-[(2-chloro-6-fluorobenzyl)sulfanyl]-4-(propan-2-yl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole is identified by CAS 774550-39-9, with molecular formula C20H21ClFN3S2, molecular weight 422, InChIKey KHODSPDEWKKUTP-UHFFFAOYSA-N.
Can I request a COA for CAS 774550-39-9?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for 3-[(2-chloro-6-fluorobenzyl)sulfanyl]-4-(propan-2-yl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 774550-39-9 available for quotation?
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Can MolGraph support bulk sourcing or custom synthesis review?
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.