5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
TL;DR: 5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol (CAS 663181-80-4) is a chemical compound with molecular formula C15H12FN3S and molecular weight 285.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
Also Known As: 5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol, JS-138C, UPCMLD0ENAT5258652:001, 3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione, BB 0217709
| Molecular Formula | C15H12FN3S |
|---|---|
| Molecular Weight | 285.07 g/mol |
| LogP | 3.65979 |
| Topological Polar Surface Area | 33.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 285.0736 |
| Heavy Atoms | 20 |
| Complexity | 759.8176 |
Chemical Identifiers
| CAS Number | 663181-80-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)CC2=NNC(=S)N2C3=CC=C(C=C3)F |
Product Overview
5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol (CAS 663181-80-4), with molecular formula C15H12FN3S and molecular weight 285.07 g/mol. IUPAC: 3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
Property Insights of 5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 3.65979 indicates that 5-Benzyl-4-(4-fluorophenyl)-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 33.61 Ų, 5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Benzyl-4-(4-fluorophenyl)-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 5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol is 663181-80-4.
What is the molecular formula of 5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol is C15H12FN3S.
What is the molecular weight of 5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol is 285.07 g/mol.
Where can I buy 5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 5-Benzyl-4-(4-fluorophenyl)-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 5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.