![5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol structure](/static/products/6097/609792-84-9.webp)
5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
TL;DR: 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol (CAS 609792-84-9) is a chemical compound with molecular formula C16H13N3O3S and molecular weight 327.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzodioxol-5-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
Also Known As: 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol, 5-((Benzo[d][1,3]dioxol-5-yloxy)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol, 3-(1,3-benzodioxol-5-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione, 4H-1,2,4-triazole-3-thiol, 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-, 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
| Molecular Formula | C16H13N3O3S |
|---|---|
| Molecular Weight | 327.07 g/mol |
| LogP | 3.23759 |
| Topological Polar Surface Area | 61.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 327.06775 |
| Heavy Atoms | 23 |
| Complexity | 889.0862 |
Chemical Identifiers
| CAS Number | 609792-84-9 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)OCC3=NNC(=S)N3C4=CC=CC=C4 |
Product Overview
5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol (CAS 609792-84-9), with molecular formula C16H13N3O3S and molecular weight 327.07 g/mol. IUPAC: 3-(1,3-benzodioxol-5-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
Property Insights of 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
The XLogP value of 3.23759 indicates that 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 61.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol. Following Lipinski's Rule of Five, 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol has 1 hydrogen bond donor(s) and 5 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-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol?
The CAS number of 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol is 609792-84-9.
What is the molecular formula of 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol?
The molecular formula of 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol is C16H13N3O3S.
What is the molecular weight of 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol?
The molecular weight of 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol is 327.07 g/mol.
Where can I buy 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol?
You can request a quote for 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-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-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 5-[(1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.