4-allyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
TL;DR: 4-allyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol (CAS 334497-08-4) is a chemical compound with molecular formula C13H15N3OS and molecular weight 261.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4-ethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Also Known As: 4-allyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol, ART-CHEM-BBB017994, ART-CHEM-BB B017994, Antimony,compd. with barium (2:1), BIM-0049595.P001
| Molecular Formula | C13H15N3OS |
|---|---|
| Molecular Weight | 261.09 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 69.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 261.0936 |
| Heavy Atoms | 18 |
| Complexity | 348.0 |
Chemical Identifiers
| CAS Number | 334497-08-4 |
|---|---|
| SMILES | CCOC1=CC=C(C=C1)C2=NNC(=S)N2CC=C |
| InChIKey | NOHJFBRWEMJMOT-UHFFFAOYSA-N |
Product Overview
4-allyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol (CAS 334497-08-4), with molecular formula C13H15N3OS and molecular weight 261.09 g/mol. IUPAC: 3-(4-ethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-allyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
Property Insights of 4-allyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-allyl-5-(4-ethoxyphenyl)-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-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol. Following Lipinski's Rule of Five, 4-allyl-5-(4-ethoxyphenyl)-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-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-allyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol is 334497-08-4.
What is the molecular formula of 4-allyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-allyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol is C13H15N3OS.
What is the molecular weight of 4-allyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-allyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol is 261.09 g/mol.
Where can I buy 4-allyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-allyl-5-(4-ethoxyphenyl)-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-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-allyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.