![4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol structure](/static/products/3337/333767-06-9.webp)
4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
TL;DR: 4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol (CAS 333767-06-9) is a chemical compound with molecular formula C12H12ClN3OS and molecular weight 281.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Also Known As: 4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol, CHEMBRDG-BB 5737671, BAS 00941804, 5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol, 3-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
| Molecular Formula | C12H12ClN3OS |
|---|---|
| Molecular Weight | 281.04 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 69.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 281.03897 |
| Heavy Atoms | 18 |
| Complexity | 353.0 |
Chemical Identifiers
| CAS Number | 333767-06-9 |
|---|---|
| SMILES | C=CCN1C(=NNC1=S)COC2=CC=C(C=C2)Cl |
| InChIKey | DGUCHXFAQSKIJN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol (CAS 333767-06-9), with molecular formula C12H12ClN3OS and molecular weight 281.04 g/mol. IUPAC: 3-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
Property Insights of 4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol. The TPSA of 69.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol. Following Lipinski's Rule of Five, 4-allyl-5-[(4-chlorophenoxy)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 4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol is 333767-06-9.
What is the molecular formula of 4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol is C12H12ClN3OS.
What is the molecular weight of 4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol is 281.04 g/mol.
Where can I buy 4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-allyl-5-[(4-chlorophenoxy)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 4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.