4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
TL;DR: 4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol (CAS 29527-31-9) is a chemical compound with molecular formula C11H13N3S and molecular weight 219.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-ethyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
Also Known As: 4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol, 4-ethyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione, 4-Ethyl-5-(p-tolyl)-4H-1,2,4-triazole-3-thiol, 4-ethyl-5-(4-methylphenyl)-1,2,4-triazole-3-thiol, 4-ETHYL-5-P-TOLYL-4H-[1,2,4]TRIAZOLE-3-THIOL
| Molecular Formula | C11H13N3S |
|---|---|
| Molecular Weight | 219.08 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 59.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 219.08302 |
| Heavy Atoms | 15 |
| Complexity | 280.0 |
Chemical Identifiers
| CAS Number | 29527-31-9 |
|---|---|
| SMILES | CCN1C(=NNC1=S)C2=CC=C(C=C2)C |
| InChIKey | NEUNTOCSKRVRJI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol (CAS 29527-31-9), with molecular formula C11H13N3S and molecular weight 219.08 g/mol. IUPAC: 4-ethyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
Property Insights of 4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol. With a topological polar surface area (TPSA) of 59.7 Ų, 4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-ethyl-5-(4-methylphenyl)-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-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol is 29527-31-9.
What is the molecular formula of 4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol is C11H13N3S.
What is the molecular weight of 4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol is 219.08 g/mol.
Where can I buy 4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-ethyl-5-(4-methylphenyl)-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-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.