3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one
TL;DR: 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one (CAS 1004195-39-4) is a chemical compound with molecular formula C18H17N3O2S and molecular weight 339.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-phenacylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
Also Known As: 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one, 2,4-Dihydro-5-[(2-oxo-2-phenylethyl)thio]-4-(2-phenylethyl)-3H-1,2,4-triazol-3-one, 5-[(2-Oxo-2-phenylethyl)sulfanyl]-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
| Molecular Formula | C18H17N3O2S |
|---|---|
| Molecular Weight | 339.10 g/mol |
| LogP | 2.7891 |
| Topological Polar Surface Area | 67.75 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 339.10416 |
| Heavy Atoms | 24 |
| Complexity | 856.7302 |
Chemical Identifiers
| CAS Number | 1004195-39-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)CCN2C(=O)NN=C2SCC(=O)C3=CC=CC=C3 |
Product Overview
3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one (CAS 1004195-39-4), with molecular formula C18H17N3O2S and molecular weight 339.10 g/mol. IUPAC: 3-phenacylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.
Chemical Property Profile of 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one
Property Insights of 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one
The XLogP value of 2.7891 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one. The TPSA of 67.75 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one. Following Lipinski's Rule of Five, 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-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 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one?
The CAS number of 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one is 1004195-39-4.
What is the molecular formula of 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one?
The molecular formula of 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one is C18H17N3O2S.
What is the molecular weight of 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one?
The molecular weight of 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one is 339.10 g/mol.
Where can I buy 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one?
You can request a quote for 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one?
Yes, KEHONG BIO provides custom synthesis services for 3-phenacylsulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.