3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione
TL;DR: 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione (CAS 893766-93-3) is a chemical compound with molecular formula C16H11N3O4S and molecular weight 341.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione
Also Known As: 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione, A4085/0174109, 4,5-bis(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol, 4,5-bis(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazole-3-thiol, BIS(2H-1,3-BENZODIOXOL-5-YL)-4H-1,2,4-TRIAZOLE-3-THIOL
| Molecular Formula | C16H11N3O4S |
|---|---|
| Molecular Weight | 341.05 g/mol |
| LogP | 3.05429 |
| Topological Polar Surface Area | 70.53 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 341.04703 |
| Heavy Atoms | 24 |
| Complexity | 1010.79736 |
Chemical Identifiers
| CAS Number | 893766-93-3 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C3=NNC(=S)N3C4=CC5=C(C=C4)OCO5 |
Product Overview
3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione (CAS 893766-93-3), with molecular formula C16H11N3O4S and molecular weight 341.05 g/mol. IUPAC: 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione
Property Insights of 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione
The XLogP value of 3.05429 indicates that 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.53 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione. Following Lipinski's Rule of Five, 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione has 1 hydrogen bond donor(s) and 6 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 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione?
The CAS number of 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione is 893766-93-3.
What is the molecular formula of 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione?
The molecular formula of 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione is C16H11N3O4S.
What is the molecular weight of 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione?
The molecular weight of 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione is 341.05 g/mol.
Where can I buy 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione?
You can request a quote for 3,4-bis(1,3-benzodioxol-5-yl)-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 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione?
Yes, KEHONG BIO provides custom synthesis services for 3,4-bis(1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.