![3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one structure](/static/products/5870/587011-90-3.webp)
3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one
TL;DR: 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one (CAS 587011-90-3) is a chemical compound with molecular formula C13H17N3OS2 and molecular weight 295.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,3-dimethyl-1-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
Also Known As: 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one, 3,3-dimethyl-1-((4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)butan-2-one, 3,3-dimethyl-1-(4-methyl-5-(2-thienyl)(1,2,4-triazol-3-ylthio))butan-2-one, 3,3-dimethyl-1-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
| Molecular Formula | C13H17N3OS2 |
|---|---|
| Molecular Weight | 295.08 g/mol |
| LogP | 3.2509 |
| Topological Polar Surface Area | 47.78 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 295.0813 |
| Heavy Atoms | 19 |
| Complexity | 567.2228 |
Chemical Identifiers
| CAS Number | 587011-90-3 |
|---|---|
| SMILES | CC(C)(C)C(=O)CSC1=NN=C(N1C)C2=CC=CS2 |
Product Overview
3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one (CAS 587011-90-3), with molecular formula C13H17N3OS2 and molecular weight 295.08 g/mol. IUPAC: 3,3-dimethyl-1-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one.
Chemical Property Profile of 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one
Property Insights of 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one
The XLogP value of 3.2509 indicates that 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-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, 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one has 0 hydrogen bond donor(s) and 5 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 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one?
The CAS number of 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one is 587011-90-3.
What is the molecular formula of 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one?
The molecular formula of 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one is C13H17N3OS2.
What is the molecular weight of 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one?
The molecular weight of 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one is 295.08 g/mol.
Where can I buy 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one?
You can request a quote for 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one?
Yes, KEHONG BIO provides custom synthesis services for 3,3-dimethyl-1-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.