5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
TL;DR: 5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol (CAS 77803-44-2) is a chemical compound with molecular formula C10H9N3O2S and molecular weight 235.04 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-methyl-1H-1,2,4-triazole-5-thione
Also Known As: 5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol, 5-(1,3-Dioxaindan-5-yl)-4-methyl-4h-1,2,4-triazole-3-thiol, 3-(1,3-benzodioxol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione, 5-(Benzo[d][1,3]dioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol, 5-(2H-1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazole-3-thiol
| Molecular Formula | C10H9N3O2S |
|---|---|
| Molecular Weight | 235.04 g/mol |
| LogP | 1.87339 |
| Topological Polar Surface Area | 52.07 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 235.04155 |
| Heavy Atoms | 16 |
| Complexity | 602.35187 |
Chemical Identifiers
| CAS Number | 77803-44-2 |
|---|---|
| SMILES | CN1C(=NNC1=S)C2=CC3=C(C=C2)OCO3 |
Product Overview
5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol (CAS 77803-44-2), with molecular formula C10H9N3O2S and molecular weight 235.04 g/mol. IUPAC: 3-(1,3-benzodioxol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
Property Insights of 5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
The XLogP value of 1.87339 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol. With a topological polar surface area (TPSA) of 52.07 Ų, 5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-(1,3-benzodioxol-5-yl)-4-methyl-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 5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol?
The CAS number of 5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol is 77803-44-2.
What is the molecular formula of 5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol?
The molecular formula of 5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol is C10H9N3O2S.
What is the molecular weight of 5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol?
The molecular weight of 5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol is 235.04 g/mol.
Where can I buy 5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol?
You can request a quote for 5-(1,3-benzodioxol-5-yl)-4-methyl-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-yl)-4-methyl-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.