Research chemical
CAS Number: 1005272-15-0
![2-[[4-(3-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one molecular structure, CAS 1005272-15-0](/structure-images/1005272-15-0.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
4860066
Exact Mass
353.131031
InChIKey
BFJFTNGXOFLVKV-UHFFFAOYSA-N
IUPAC Name
2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
SMILES String
O=c1c2ccccc2cnn1Cc1nnc(S)n1C1CC2CCC1C2
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.
2-[[4-(3-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one is identified by CAS 1005272-15-0, with molecular formula C18H19N5OS, molecular weight 353.4, InChIKey BFJFTNGXOFLVKV-UHFFFAOYSA-N.
ChEMBL contains qualifying experimental assay evidence associated with Pyruvate kinase, Beta Lactamase, Beta-lactamase, Tyrosyl-DNA phosphodiesterase 1. These records do not establish therapeutic efficacy or clinical use.
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.
Water Solubility
8.8 mol/L
XLogP
2.4
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
25
H-bond acceptors
6
H-bond donors
0
Rotatable bonds
3
Ring count
5
Aromatic rings
3
Topological polar surface area
65.6 Ų
Computed LogP
2.69
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
2-[[4-(3-bicyclo[2. 2. 1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one (CAS 1005272-15-0) is an English MolGraph catalog reference, molecular formula C18H19N5OS and molecular weight 353. 40 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, bioactivity screening workflows, 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.
ChEMBL reports experimental activity evidence for: Pyruvate kinase (Leishmania mexicana) — 2 assays; Beta Lactamase (Pseudomonas aeruginosa) — 2 assays; Beta-lactamase (Pseudomonas aeruginosa) — 2 assays; Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Pyruvate kinase
Leishmania mexicana · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 5.4
Experimental evidence source: ChEMBL
Beta Lactamase
Pseudomonas aeruginosa · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 5.01
Experimental evidence source: ChEMBL
Beta-lactamase
Pseudomonas aeruginosa · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Tyrosyl-DNA phosphodiesterase 1
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation 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.