![5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol structure](/static/products/1130/113056-45-4.webp)
5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol
TL;DR: 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol (CAS 113056-45-4) is a chemical compound with molecular formula C9H8ClN3OS and molecular weight 241.00766 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
5-[(4-chlorophenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
Also Known As: 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol, methyl benzotriazole-5-carboxylate, 5-[(4-chlorophenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione, 5-(4-chlorophenoxymethyl)-4H-[1,2,4]TRIAZOLE-3-thiol, 5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
Technical Specifications
| Molecular Formula | C9H8ClN3OS |
| Molecular Weight | 241.00766 g/mol |
| XLogP | 2.1 |
| Topological Polar Surface Area (TPSA) | 77.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 241.00766 Da |
| Heavy Atoms | 15 |
| Complexity | 277.0 |
| SMILES | C1=CC(=CC=C1OCC2=NC(=S)NN2)Cl |
| InChIKey | OIAHIKHIYQWBHQ-UHFFFAOYSA-N |
Chemical Property Profile of 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol
Property Insights of 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol. The TPSA of 77.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol. Following Lipinski's Rule of Five, 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol has 2 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol?
The CAS number of 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol is 113056-45-4.
What is the molecular formula of 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol?
The molecular formula of 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol is C9H8ClN3OS.
What is the molecular weight of 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol?
The molecular weight of 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol is 241.00766 g/mol.
Where can I buy 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol?
You can request a quote for 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol?
Yes, CoreyChem provides custom synthesis services for 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.