5-(4-Isobutoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol
TL;DR: 5-(4-Isobutoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol (CAS 6945-43-3) is a chemical compound with molecular formula C14H19N3OS and molecular weight 277.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1H-1,2,4-triazole-5-thione
Also Known As: cis-, A-Methoxy-acrylnitril, CHEMBRDG-BB 5921832, 5-(4-ISOBUTOXYBENZYL)-4-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL, AB00100876-01
| Molecular Formula | C14H19N3OS |
|---|---|
| Molecular Weight | 277.12 g/mol |
| LogP | 3.10329 |
| Topological Polar Surface Area | 42.84 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 277.12488 |
| Heavy Atoms | 19 |
| Complexity | 583.4837 |
Chemical Identifiers
| CAS Number | 6945-43-3 |
|---|---|
| SMILES | CC(C)COC1=CC=C(C=C1)CC2=NNC(=S)N2C |
Product Overview
5-(4-Isobutoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol (CAS 6945-43-3), with molecular formula C14H19N3OS and molecular weight 277.12 g/mol. IUPAC: 4-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 5-(4-Isobutoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol
Property Insights of 5-(4-Isobutoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol
The XLogP value of 3.10329 indicates that 5-(4-Isobutoxybenzyl)-4-methyl-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 42.84 Ų, 5-(4-Isobutoxybenzyl)-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-Isobutoxybenzyl)-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-Isobutoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol?
The CAS number of 5-(4-Isobutoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol is 6945-43-3.
What is the molecular formula of 5-(4-Isobutoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol?
The molecular formula of 5-(4-Isobutoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol is C14H19N3OS.
What is the molecular weight of 5-(4-Isobutoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol?
The molecular weight of 5-(4-Isobutoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol is 277.12 g/mol.
Where can I buy 5-(4-Isobutoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol?
You can request a quote for 5-(4-Isobutoxybenzyl)-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-Isobutoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 5-(4-Isobutoxybenzyl)-4-methyl-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.