3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione
TL;DR: 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione (CAS 522597-51-9) is a chemical compound with molecular formula C13H15N3O2S and molecular weight 277.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione
Also Known As: 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione, 5-(1,3-benzodioxol-5-yl)-4-butyl-4H-1,2,4-triazole-3-thiol, 5-(1,3-benzodioxol-5-yl)-4-butyl-4H-1,2,4-triazol-3-yl hydrosulfide, 5-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-4-butyl-1,2,4-triazole-3-thiol
| Molecular Formula | C13H15N3O2S |
|---|---|
| Molecular Weight | 277.09 g/mol |
| LogP | 3.13649 |
| Topological Polar Surface Area | 52.07 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 277.0885 |
| Heavy Atoms | 19 |
| Complexity | 647.5781 |
Chemical Identifiers
| CAS Number | 522597-51-9 |
|---|---|
| SMILES | CCCCN1C(=NNC1=S)C2=CC3=C(C=C2)OCO3 |
Product Overview
3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione (CAS 522597-51-9), with molecular formula C13H15N3O2S and molecular weight 277.09 g/mol. IUPAC: 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione
Property Insights of 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione
The XLogP value of 3.13649 indicates that 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.07 Ų, 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione 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 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione?
The CAS number of 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione is 522597-51-9.
What is the molecular formula of 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione?
The molecular formula of 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione is C13H15N3O2S.
What is the molecular weight of 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione?
The molecular weight of 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione is 277.09 g/mol.
Where can I buy 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione?
You can request a quote for 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione?
Yes, KEHONG BIO provides custom synthesis services for 3-(1,3-benzodioxol-5-yl)-4-butyl-1H-1,2,4-triazole-5-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.