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methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
TL;DR: methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CAS 457943-71-4) is a chemical compound with molecular formula C11H11N3O2S and molecular weight 249.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
Also Known As: NCI60_008103, methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate, Methyl 2-((5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetate, Methyl ((5-phenyl-1H-1,2,4-triazol-3-yl)thio)acetate, methyl [(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
| Molecular Formula | C11H11N3O2S |
|---|---|
| Molecular Weight | 249.06 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 93.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 249.0572 |
| Heavy Atoms | 17 |
| Complexity | 259.0 |
Chemical Identifiers
| CAS Number | 457943-71-4 |
|---|---|
| SMILES | COC(=O)CSC1=NNC(=N1)C2=CC=CC=C2 |
| InChIKey | UQDLUZLOSOQAKN-UHFFFAOYSA-N |
Product Overview
methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CAS 457943-71-4), with molecular formula C11H11N3O2S and molecular weight 249.06 g/mol. IUPAC: methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
Chemical Property Profile of methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
Property Insights of methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate. The TPSA of 93.2 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate. Following Lipinski's Rule of Five, methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has 1 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 methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The CAS number of methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is 457943-71-4.
What is the molecular formula of methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The molecular formula of methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is C11H11N3O2S.
What is the molecular weight of methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The molecular weight of methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is 249.06 g/mol.
Where can I buy methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
You can request a quote for methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.