4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol
TL;DR: 4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol (CAS 959575-58-7) is a chemical compound with molecular formula C10H9N3O2S and molecular weight 235.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
Also Known As: 4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol, 4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4H-1,2,4-triazole-3-thiol, 4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4h-1,2,4-triazole-3-thiol, 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione, 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazole-3-thiol
| Molecular Formula | C10H9N3O2S |
|---|---|
| Molecular Weight | 235.04 g/mol |
| LogP | 1.70109 |
| Topological Polar Surface Area | 52.07 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 235.04155 |
| Heavy Atoms | 16 |
| Complexity | 575.4383 |
Chemical Identifiers
| CAS Number | 959575-58-7 |
|---|---|
| SMILES | C1COC2=C(O1)C=CC(=C2)N3C=NNC3=S |
Product Overview
4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol (CAS 959575-58-7), with molecular formula C10H9N3O2S and molecular weight 235.04 g/mol. IUPAC: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol
Property Insights of 4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 1.70109 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol. With a topological polar surface area (TPSA) of 52.07 Ų, 4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol has 1 hydrogen bond donor(s) and 4 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-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol is 959575-58-7.
What is the molecular formula of 4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol is C10H9N3O2S.
What is the molecular weight of 4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol is 235.04 g/mol.
Where can I buy 4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-(3,4-Ethylenedioxyphenyl)-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-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.