4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
TL;DR: 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol (CAS 124953-85-1) is a chemical compound with molecular formula C17H17N3S and molecular weight 295.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-benzyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
Also Known As: 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol, 4-Benzyl-5-phenethyl-4H-1,2,4-triazole-3-thiol, 4-benzyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione, 5-(2-phenylethyl)-4-benzyl-1,2,4-triazole-3-thiol, 4-benzyl-3-phenethyl-1H-1,2,4-triazole-5-thione
| Molecular Formula | C17H17N3S |
|---|---|
| Molecular Weight | 295.11 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 59.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 295.11432 |
| Heavy Atoms | 21 |
| Complexity | 381.0 |
Chemical Identifiers
| CAS Number | 124953-85-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)CCC2=NNC(=S)N2CC3=CC=CC=C3 |
| InChIKey | LFXOIUDSACXIBV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol (CAS 124953-85-1), with molecular formula C17H17N3S and molecular weight 295.11 g/mol. IUPAC: 4-benzyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
Property Insights of 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 3.4 indicates that 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.7 Ų, 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-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 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol is 124953-85-1.
What is the molecular formula of 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol is C17H17N3S.
What is the molecular weight of 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol is 295.11 g/mol.
Where can I buy 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.