4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol
TL;DR: 4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol (CAS 77803-46-4) is a chemical compound with molecular formula C12H11N3O2S and molecular weight 261.06 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-prop-2-enyl-1H-1,2,4-triazole-5-thione
Also Known As: 4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol, 4-Allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-ylhydrosulfide, BB 0217515, 4-Allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazole-3-thiol, 3-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
| Molecular Formula | C12H11N3O2S |
|---|---|
| Molecular Weight | 261.06 g/mol |
| LogP | 2.52239 |
| Topological Polar Surface Area | 52.07 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 261.0572 |
| Heavy Atoms | 18 |
| Complexity | 659.5824 |
Chemical Identifiers
| CAS Number | 77803-46-4 |
|---|---|
| SMILES | C=CCN1C(=NNC1=S)C2=CC3=C(C=C2)OCO3 |
Product Overview
4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol (CAS 77803-46-4), with molecular formula C12H11N3O2S and molecular weight 261.06 g/mol. IUPAC: 3-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol
Property Insights of 4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 2.52239 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol. With a topological polar surface area (TPSA) of 52.07 Ų, 4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-allyl-5-(1,3-benzodioxol-5-yl)-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-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol is 77803-46-4.
What is the molecular formula of 4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol is C12H11N3O2S.
What is the molecular weight of 4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol is 261.06 g/mol.
Where can I buy 4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-allyl-5-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.