5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol
TL;DR: 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol (CAS 13805-41-9) is a chemical compound with molecular formula C7H11N3S and molecular weight 169.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-3-thione
Also Known As: 6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thiol, 1,8,9-Triazabicyclo[5.3.0]dec-7-ene-10-thione, 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-3-thione, 5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-thiol, 4,5-DIMETHOXY-2-FLUOROBENZALDEHYDE
| Molecular Formula | C7H11N3S |
|---|---|
| Molecular Weight | 169.07 g/mol |
| LogP | 1.66709 |
| Topological Polar Surface Area | 33.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 169.06737 |
| Heavy Atoms | 11 |
| Complexity | 298.8795 |
Chemical Identifiers
| CAS Number | 13805-41-9 |
|---|---|
| SMILES | C1CCC2=NNC(=S)N2CC1 |
Product Overview
5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol (CAS 13805-41-9), with molecular formula C7H11N3S and molecular weight 169.07 g/mol. IUPAC: 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-3-thione.
Chemical Property Profile of 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol
Property Insights of 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol
The XLogP value of 1.66709 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol. With a topological polar surface area (TPSA) of 33.61 Ų, 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol has 1 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 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol?
The CAS number of 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol is 13805-41-9.
What is the molecular formula of 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol?
The molecular formula of 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol is C7H11N3S.
What is the molecular weight of 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol?
The molecular weight of 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol is 169.07 g/mol.
Where can I buy 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol?
You can request a quote for 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.