5-(4-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol
TL;DR: 5-(4-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol (CAS 23711-26-4) is a chemical compound with molecular formula C12H14ClN3S and molecular weight 267.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
Also Known As: 5-(4-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol, 5-(4-chlorophenyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol, 3-(4-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione, 3-(4-chlorophenyl)-4-isobutyl-1H-1,2,4-triazole-5-thione, 5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-thiol
| Molecular Formula | C12H14ClN3S |
|---|---|
| Molecular Weight | 267.06 g/mol |
| LogP | 3.91709 |
| Topological Polar Surface Area | 33.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 267.0597 |
| Heavy Atoms | 17 |
| Complexity | 553.8749 |
Chemical Identifiers
| CAS Number | 23711-26-4 |
|---|---|
| SMILES | CC(C)CN1C(=NNC1=S)C2=CC=C(C=C2)Cl |
Product Overview
5-(4-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol (CAS 23711-26-4), with molecular formula C12H14ClN3S and molecular weight 267.06 g/mol. IUPAC: 3-(4-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 5-(4-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol
Property Insights of 5-(4-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol
The XLogP value of 3.91709 indicates that 5-(4-Chlorophenyl)-4-isobutyl-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 33.61 Ų, 5-(4-Chlorophenyl)-4-isobutyl-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-Chlorophenyl)-4-isobutyl-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 5-(4-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol?
The CAS number of 5-(4-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol is 23711-26-4.
What is the molecular formula of 5-(4-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol?
The molecular formula of 5-(4-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol is C12H14ClN3S.
What is the molecular weight of 5-(4-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol?
The molecular weight of 5-(4-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol is 267.06 g/mol.
Where can I buy 5-(4-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol?
You can request a quote for 5-(4-Chlorophenyl)-4-isobutyl-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-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 5-(4-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.