4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
TL;DR: 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol (CAS 847269-08-3) is a chemical compound with molecular formula C13H9N5O2S and molecular weight 299.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-benzodioxol-5-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
Also Known As: A4085/0174107, 4-(1,3-benzodioxol-5-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione, 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol, 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, 4-(2H-1,3-BENZODIOXOL-5-YL)-5-(PYRAZIN-2-YL)-4H-1,2,4-TRIAZOLE-3-THIOL
| Molecular Formula | C13H9N5O2S |
|---|---|
| Molecular Weight | 299.05 g/mol |
| LogP | 2.11559 |
| Topological Polar Surface Area | 77.85 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 299.0477 |
| Heavy Atoms | 21 |
| Complexity | 858.4982 |
Chemical Identifiers
| CAS Number | 847269-08-3 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)N3C(=NNC3=S)C4=NC=CN=C4 |
Product Overview
4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol (CAS 847269-08-3), with molecular formula C13H9N5O2S and molecular weight 299.05 g/mol. IUPAC: 4-(1,3-benzodioxol-5-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
Property Insights of 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 2.11559 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol. The TPSA of 77.85 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol. Following Lipinski's Rule of Five, 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol 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 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol is 847269-08-3.
What is the molecular formula of 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol is C13H9N5O2S.
What is the molecular weight of 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol is 299.05 g/mol.
Where can I buy 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-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-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.