5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol
TL;DR: 5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol (CAS 842977-20-2) is a chemical compound with molecular formula C11H13N3OS and molecular weight 235.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
Also Known As: 5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol, BAS 08854893, 5-(4-Methoxy-benzyl)-4-methyl-4H-[1,2,4]triazole-3-thiol, BB 0217270, 3-[(4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
| Molecular Formula | C11H13N3OS |
|---|---|
| Molecular Weight | 235.08 g/mol |
| LogP | 2.07709 |
| Topological Polar Surface Area | 42.84 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 235.07793 |
| Heavy Atoms | 16 |
| Complexity | 526.90784 |
Chemical Identifiers
| CAS Number | 842977-20-2 |
|---|---|
| SMILES | CN1C(=NNC1=S)CC2=CC=C(C=C2)OC |
Product Overview
5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol (CAS 842977-20-2), with molecular formula C11H13N3OS and molecular weight 235.08 g/mol. IUPAC: 3-[(4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol
Property Insights of 5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol
The XLogP value of 2.07709 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol. With a topological polar surface area (TPSA) of 42.84 Ų, 5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-(4-methoxybenzyl)-4-methyl-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 5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol?
The CAS number of 5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol is 842977-20-2.
What is the molecular formula of 5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol?
The molecular formula of 5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol is C11H13N3OS.
What is the molecular weight of 5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol?
The molecular weight of 5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol is 235.08 g/mol.
Where can I buy 5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol?
You can request a quote for 5-(4-methoxybenzyl)-4-methyl-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-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.