1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
TL;DR: 1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone (CAS 459420-13-4) is a chemical compound with molecular formula C13H15N3OS and molecular weight 261.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
Also Known As: 1-p-cumenyl-2-(1H-1,2,4-triazol-5-ylthio)ethanone, 1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone, 1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone, 1-[4-(propan-2-yl)phenyl]-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one, 1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylthio)ethanone
| Molecular Formula | C13H15N3OS |
|---|---|
| Molecular Weight | 261.09 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 83.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 261.0936 |
| Heavy Atoms | 18 |
| Complexity | 277.0 |
Chemical Identifiers
| CAS Number | 459420-13-4 |
|---|---|
| SMILES | CC(C)C1=CC=C(C=C1)C(=O)CSC2=NC=NN2 |
| InChIKey | OCTBKPPFQFLKLT-UHFFFAOYSA-N |
Product Overview
1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone (CAS 459420-13-4), with molecular formula C13H15N3OS and molecular weight 261.09 g/mol. IUPAC: 1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
Chemical Property Profile of 1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
Property Insights of 1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
The XLogP value of 3.4 indicates that 1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 83.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone. Following Lipinski's Rule of Five, 1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone 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 1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone?
The CAS number of 1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone is 459420-13-4.
What is the molecular formula of 1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone?
The molecular formula of 1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone is C13H15N3OS.
What is the molecular weight of 1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone?
The molecular weight of 1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone is 261.09 g/mol.
Where can I buy 1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone?
You can request a quote for 1-(4-isopropylphenyl)-2-(4H-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-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone?
Yes, KEHONG BIO provides custom synthesis services for 1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.