![3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione structure](/static/products/4967/496775-89-4.webp)
3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
TL;DR: 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (CAS 496775-89-4) is a chemical compound with molecular formula C31H24N4O3S and molecular weight 532.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)propyl]benzo[de]isoquinoline-1,3-dione
Also Known As: 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione, F1280-0010, 2-[3-(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)propyl]benzo[de]isoquinoline-1,3-dione, 2-(3-(5-((2-oxo-2-phenylethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione, 2-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
| Molecular Formula | C31H24N4O3S |
|---|---|
| Molecular Weight | 532.16 g/mol |
| LogP | 5.6243 |
| Topological Polar Surface Area | 85.16 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 532.1569 |
| Heavy Atoms | 39 |
| Complexity | 1648.8594 |
Chemical Identifiers
| CAS Number | 496775-89-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)CCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O |
Product Overview
3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (CAS 496775-89-4), with molecular formula C31H24N4O3S and molecular weight 532.16 g/mol. IUPAC: 2-[3-(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)propyl]benzo[de]isoquinoline-1,3-dione.
Chemical Property Profile of 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
Property Insights of 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
The XLogP value of 5.6243 indicates that 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 85.16 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione. Following Lipinski's Rule of Five, 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The CAS number of 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is 496775-89-4.
What is the molecular formula of 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The molecular formula of 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is C31H24N4O3S.
What is the molecular weight of 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The molecular weight of 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is 532.16 g/mol.
Where can I buy 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
You can request a quote for 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
Yes, KEHONG BIO provides custom synthesis services for 3-(3-{5-[(2-oxo-2-phenylethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}propyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.