Research chemical
CAS Number: 1005591-56-9
![3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione molecular structure, CAS 1005591-56-9](/structure-images/1005591-56-9.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
3461443
Exact Mass
457.189609
InChIKey
MZRBQENJPQJXBW-UHFFFAOYSA-N
SMILES String
Cc1nn(Cc2cccc(-c3nnc(S)n3CCCN3CCOCC3)c2)c(C)c1[N+](=O)[O-]
No physical property values available.
XLogP
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione is identified by CAS 1005591-56-9, with molecular formula C21H27N7O3S, molecular weight 457.6, InChIKey MZRBQENJPQJXBW-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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2.2
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
8
Ring count
4
Aromatic rings
3
Topological polar surface area
104.14 Ų
Computed LogP
2.73
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-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione (CAS 1005591-56-9) is an English MolGraph catalog reference, molecular formula C21H27N7O3S and molecular weight 457. 60 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.