Triazolidinonethione
TL;DR: Triazolidinonethione (CAS 58744-73-3) is a chemical compound with molecular formula C12H12BrN3OS and molecular weight 324.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-bromophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
Also Known As: Triazolidinonethione, 1H-(1,2,4)Triazolo(1,2-a)pyridazin-1-one, 2-(4-bromophenyl)hexahydro-3-thioxo-, 2-(4-bromophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one, 4-Bromophenyl-1,2-tetramethylene-1,2,4-triazolidin-3-one-5-thione, 4-(4-Bromophenyl)-1,2-tetramethylene-5-thioxo-1,2,4-triazolidine-3-one
| Molecular Formula | C12H12BrN3OS |
|---|---|
| Molecular Weight | 324.99 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 58.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 324.98846 |
| Heavy Atoms | 18 |
| Complexity | 370.0 |
Chemical Identifiers
| CAS Number | 58744-73-3 |
|---|---|
| SMILES | C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)Br |
| InChIKey | JJFWXELSEBZXEF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Triazolidinonethione (CAS 58744-73-3), with molecular formula C12H12BrN3OS and molecular weight 324.99 g/mol. IUPAC: 2-(4-bromophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one.
Chemical Property Profile of Triazolidinonethione
Property Insights of Triazolidinonethione
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Triazolidinonethione. With a topological polar surface area (TPSA) of 58.9 Ų, Triazolidinonethione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Triazolidinonethione has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Triazolidinonethione?
The CAS number of Triazolidinonethione is 58744-73-3.
What is the molecular formula of Triazolidinonethione?
The molecular formula of Triazolidinonethione is C12H12BrN3OS.
What is the molecular weight of Triazolidinonethione?
The molecular weight of Triazolidinonethione is 324.99 g/mol.
Where can I buy Triazolidinonethione?
You can request a quote for Triazolidinonethione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Triazolidinonethione?
Yes, KEHONG BIO provides custom synthesis services for Triazolidinonethione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.