Research chemical
CAS Number: 116061-62-2
![[1,2,4]Triazolo[5,1-c][1,2,4]triazin-4(1H)-one, 1-methyl-3-nitro- molecular structure, CAS 116061-62-2](/structure-images/116061-62-2.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
534894
Exact Mass
196.034488
InChIKey
BCKMMROKSGOWJG-UHFFFAOYSA-N
IUPAC Name
1-methyl-3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILES String
Cn1nc([N+](=O)[O-])c(=O)n2ncnc12
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
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.
[1,2,4]Triazolo[5,1-c][1,2,4]triazin-4(1H)-one, 1-methyl-3-nitro- is identified by CAS 116061-62-2, with molecular formula C5H4N6O3, molecular weight 196.12, InChIKey BCKMMROKSGOWJG-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.
Heavy atom count
14
H-bond acceptors
9
H-bond donors
0
Rotatable bonds
1
Ring count
2
Aromatic rings
2
Topological polar surface area
108.22 Ų
Computed LogP
-1.27
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
[1,2,4]Triazolo[5,1-c][1,2,4]triazin-4(1H)-one, 1-methyl-3-nitro- (CAS 116061-62-2) is maintained as a cataloged research chemical with formula C5H4N6O3, molecular weight 196. 12 g/mol, PubChem CID 534894.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for identity verification, supplier-aware sourcing review, and RFQ preparation; structure-derived tags include nitrogen-containing heterocycle, drug-like rule profile.
Documentation needs
SDS signal word: Warning; hazard codes: H302, H315, H319, H335; 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.
Preliminary Safety Reference
For supplier-issued SDS or COA, submit a documentation request.
Safety Reference / SDS Request