2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone
TL;DR: 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone (CAS 538337-47-2) is a chemical compound with molecular formula C20H18BrN3OS2 and molecular weight 459.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(4-bromophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Also Known As: 2-((4-Allyl-5-((phenylthio)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-bromophenyl)ethanone, 2-((4-ALLYL-5-((PHENYLTHIO)ME)-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(4-BR-PH)ETHANONE, 1-(4-bromophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone, 1-(4-BROMOPHENYL)-2-({5-[(PHENYLSULFANYL)METHYL]-4-(PROP-2-EN-1-YL)-4H-1,2,4-TRIAZOL-3-YL}SULFANYL)ETHAN-1-ONE, 1-(4-bromophenyl)-2-[5-(phenylthiomethyl)-4-prop-2-enyl(1,2,4-triazol-3-ylthio )]ethan-1-one
| Molecular Formula | C20H18BrN3OS2 |
|---|---|
| Molecular Weight | 459.01 g/mol |
| LogP | 5.4939 |
| Topological Polar Surface Area | 47.78 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 459.00748 |
| Heavy Atoms | 27 |
| Complexity | 910.7361 |
Chemical Identifiers
| CAS Number | 538337-47-2 |
|---|---|
| SMILES | C=CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)Br)CSC3=CC=CC=C3 |
Product Overview
2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone (CAS 538337-47-2), with molecular formula C20H18BrN3OS2 and molecular weight 459.01 g/mol. IUPAC: 1-(4-bromophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
Chemical Property Profile of 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone
Property Insights of 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone
The XLogP value of 5.4939 indicates that 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 47.78 Ų, 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone?
The CAS number of 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone is 538337-47-2.
What is the molecular formula of 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone?
The molecular formula of 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone is C20H18BrN3OS2.
What is the molecular weight of 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone?
The molecular weight of 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone is 459.01 g/mol.
Where can I buy 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone?
You can request a quote for 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.