1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one
TL;DR: 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one (CAS 862115-77-3) is a chemical compound with molecular formula C18H23N3OS and molecular weight 329.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,3-dimethyl-1-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
Also Known As: 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one, 3,3-dimethyl-1-[5-(3-methylphenyl)-4-prop-2-enyl(1,2,4-triazol-3-ylthio)]butan -2-one, 3,3-dimethyl-1-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one, 3,3-dimethyl-1-{[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one
| Molecular Formula | C18H23N3OS |
|---|---|
| Molecular Weight | 329.16 g/mol |
| LogP | 4.14682 |
| Topological Polar Surface Area | 47.78 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 329.1562 |
| Heavy Atoms | 23 |
| Complexity | 713.29706 |
Chemical Identifiers
| CAS Number | 862115-77-3 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C2=NN=C(N2CC=C)SCC(=O)C(C)(C)C |
Product Overview
1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one (CAS 862115-77-3), with molecular formula C18H23N3OS and molecular weight 329.16 g/mol. IUPAC: 3,3-dimethyl-1-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one.
Chemical Property Profile of 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one
Property Insights of 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one
The XLogP value of 4.14682 indicates that 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 47.78 Ų, 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one has 0 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-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
The CAS number of 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is 862115-77-3.
What is the molecular formula of 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
The molecular formula of 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is C18H23N3OS.
What is the molecular weight of 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
The molecular weight of 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is 329.16 g/mol.
Where can I buy 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
You can request a quote for 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
Yes, KEHONG BIO provides custom synthesis services for 1-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.