8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one
TL;DR: 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one (CAS 38678-58-9) is a chemical compound with molecular formula C9H9N3OS and molecular weight 207.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one
Also Known As: 5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-4(3H)-one, SDCCGMLS-0057545.P002, 5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one, BAS 06970408, 5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]-1,2,3-triazin-4(1H)-one
| Molecular Formula | C9H9N3OS |
|---|---|
| Molecular Weight | 207.05 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 82.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 207.04663 |
| Heavy Atoms | 14 |
| Complexity | 294.0 |
Chemical Identifiers
| CAS Number | 38678-58-9 |
|---|---|
| SMILES | C1CCC2=C(C1)C3=C(S2)N=NNC3=O |
| InChIKey | GTRWBCRNNYLZNQ-UHFFFAOYSA-N |
Product Overview
8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one (CAS 38678-58-9), with molecular formula C9H9N3OS and molecular weight 207.05 g/mol. IUPAC: 5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one.
Chemical Property Profile of 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one
Property Insights of 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one. The TPSA of 82.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one. Following Lipinski's Rule of Five, 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one has 1 hydrogen bond donor(s) and 4 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 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one?
The CAS number of 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one is 38678-58-9.
What is the molecular formula of 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one?
The molecular formula of 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one is C9H9N3OS.
What is the molecular weight of 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one?
The molecular weight of 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one is 207.05 g/mol.
Where can I buy 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one?
You can request a quote for 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one?
Yes, KEHONG BIO provides custom synthesis services for 8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.