1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
TL;DR: 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone (CAS 690646-72-1) is a chemical compound with molecular formula C11H9N3O3S and molecular weight 263.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
Also Known As: SDCCGMLS-0022899.P002, VU0183510-5, 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone, 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone, 1-(2H-1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
| Molecular Formula | C11H9N3O3S |
|---|---|
| Molecular Weight | 263.04 g/mol |
| LogP | 1.5084 |
| Topological Polar Surface Area | 77.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 263.03647 |
| Heavy Atoms | 18 |
| Complexity | 570.91736 |
Chemical Identifiers
| CAS Number | 690646-72-1 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C(=O)CSC3=NC=NN3 |
Product Overview
1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone (CAS 690646-72-1), with molecular formula C11H9N3O3S and molecular weight 263.04 g/mol. IUPAC: 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
Chemical Property Profile of 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
Property Insights of 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
The XLogP value of 1.5084 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone. The TPSA of 77.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone. Following Lipinski's Rule of Five, 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone 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 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone?
The CAS number of 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone is 690646-72-1.
What is the molecular formula of 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone?
The molecular formula of 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone is C11H9N3O3S.
What is the molecular weight of 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone?
The molecular weight of 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone is 263.04 g/mol.
Where can I buy 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone?
You can request a quote for 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone?
Yes, KEHONG BIO provides custom synthesis services for 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.