4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
TL;DR: 4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol (CAS 17119-18-5) is a chemical compound with molecular formula C9H8ClN3S and molecular weight 225.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
Also Known As: 4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol, BAS 08311766, 4-(4-Chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl hydrosulfide, 4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione, 4-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-thiol
| Molecular Formula | C9H8ClN3S |
|---|---|
| Molecular Weight | 225.01 g/mol |
| LogP | 2.89171 |
| Topological Polar Surface Area | 33.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 225.01274 |
| Heavy Atoms | 14 |
| Complexity | 497.52078 |
Chemical Identifiers
| CAS Number | 17119-18-5 |
|---|---|
| SMILES | CC1=NNC(=S)N1C2=CC=C(C=C2)Cl |
Product Overview
4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol (CAS 17119-18-5), with molecular formula C9H8ClN3S and molecular weight 225.01 g/mol. IUPAC: 4-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
Property Insights of 4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
The XLogP value of 2.89171 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol. With a topological polar surface area (TPSA) of 33.61 Ų, 4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol has 1 hydrogen bond donor(s) and 2 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-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol is 17119-18-5.
What is the molecular formula of 4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol is C9H8ClN3S.
What is the molecular weight of 4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol is 225.01 g/mol.
Where can I buy 4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-(4-chlorophenyl)-5-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-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.