Research chemical
CAS Number: 1052604-94-0
![methyl 3-{[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]methyl}-4-methoxybenzoate molecular structure, CAS 1052604-94-0](/structure-images/1052604-94-0.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
18591209
Exact Mass
458.099312
InChIKey
KBXZXOYSHYXPTP-UHFFFAOYSA-N
IUPAC Name
methyl 3-[[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate
SMILES String
COC(=O)c1ccc(OC)c(CN2N=NC3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)C32)c1
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.
methyl 3-{[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]methyl}-4-methoxybenzoate is identified by CAS 1052604-94-0, with molecular formula C21H19ClN4O6, molecular weight 458.8, InChIKey KBXZXOYSHYXPTP-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.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
32
H-bond acceptors
10
H-bond donors
0
Rotatable bonds
6
Ring count
4
Aromatic rings
2
Topological polar surface area
110.1 Ų
Computed LogP
2.64
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
methyl 3-{[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]methyl}-4-methoxybenzoate (CAS 1052604-94-0) is maintained as a commercial cas reference with formula C21H19ClN4O6, molecular weight 458.
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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.