C13H14BrN3OS
TL;DR: C13H14BrN3OS (CAS 58744-90-4) is a chemical compound with molecular formula C13H14BrN3OS and molecular weight 339.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
Also Known As: 1H-(1,2,4)Triazolo(1,2-a)pyridazin-1-one, 2-(4-bromo-3-methylphenyl)hexahydro-3-thioxo-, 2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one, 2-(4-Bromo-3-methylphenyl)-3-sulfanylidenehexahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-1-one
| Molecular Formula | C13H14BrN3OS |
|---|---|
| Molecular Weight | 339.00 g/mol |
| LogP | 3.03471 |
| Topological Polar Surface Area | 31.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 339.0041 |
| Heavy Atoms | 19 |
| Complexity | 718.7244 |
Chemical Identifiers
| CAS Number | 58744-90-4 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)N2C(=O)N3CCCCN3C2=S)Br |
Product Overview
C13H14BrN3OS (CAS 58744-90-4), with molecular formula C13H14BrN3OS and molecular weight 339.00 g/mol. IUPAC: 2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one.
Chemical Property Profile of C13H14BrN3OS
Property Insights of C13H14BrN3OS
The XLogP value of 3.03471 indicates that C13H14BrN3OS is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 31.86 Ų, C13H14BrN3OS exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, C13H14BrN3OS 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 C13H14BrN3OS?
The CAS number of C13H14BrN3OS is 58744-90-4.
What is the molecular formula of C13H14BrN3OS?
The molecular formula of C13H14BrN3OS is C13H14BrN3OS.
What is the molecular weight of C13H14BrN3OS?
The molecular weight of C13H14BrN3OS is 339.00 g/mol.
Where can I buy C13H14BrN3OS?
You can request a quote for C13H14BrN3OS directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C13H14BrN3OS?
Yes, KEHONG BIO provides custom synthesis services for C13H14BrN3OS and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.