4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol
TL;DR: 4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol (CAS 676154-53-3) is a chemical compound with molecular formula C18H14N4S and molecular weight 318.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
Also Known As: 4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione, 4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol, 4-Benzyl-5-quinolin-2-yl-4H-[1,2,4]triazole-3-thiol, A3334/0141614, 4-benzyl-5-(quinolin-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
| Molecular Formula | C18H14N4S |
|---|---|
| Molecular Weight | 318.09 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 72.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 318.0939 |
| Heavy Atoms | 23 |
| Complexity | 472.0 |
Chemical Identifiers
| CAS Number | 676154-53-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)CN2C(=NNC2=S)C3=NC4=CC=CC=C4C=C3 |
| InChIKey | WKKGAWDDMRVQJC-UHFFFAOYSA-N |
Product Overview
4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol (CAS 676154-53-3), with molecular formula C18H14N4S and molecular weight 318.09 g/mol. IUPAC: 4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol
Property Insights of 4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 3.7 indicates that 4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol. Following Lipinski's Rule of Five, 4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol has 1 hydrogen bond donor(s) and 3 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-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol is 676154-53-3.
What is the molecular formula of 4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol is C18H14N4S.
What is the molecular weight of 4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol is 318.09 g/mol.
Where can I buy 4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-benzyl-5-(quinolin-2-yl)-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-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.