methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate
TL;DR: methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate (CAS 861925-25-9) 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 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate
Also Known As: methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate, methyl 4-(4H-1,2,4-triazol-3-ylthiomethyl)benzoate, methyl 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate, methyl 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzoate
| Molecular Formula | C11H11N3O2S |
|---|---|
| Molecular Weight | 249.06 g/mol |
| LogP | 1.8836 |
| Topological Polar Surface Area | 67.87 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 249.0572 |
| Heavy Atoms | 17 |
| Complexity | 481.92746 |
Chemical Identifiers
| CAS Number | 861925-25-9 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)CSC2=NC=NN2 |
Product Overview
methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate (CAS 861925-25-9), with molecular formula C11H11N3O2S and molecular weight 249.06 g/mol. IUPAC: methyl 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate.
Chemical Property Profile of methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate
Property Insights of methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate
The XLogP value of 1.8836 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate. The TPSA of 67.87 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate. Following Lipinski's Rule of Five, methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate 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 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate?
The CAS number of methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate is 861925-25-9.
What is the molecular formula of methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate?
The molecular formula of methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate is C11H11N3O2S.
What is the molecular weight of methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate?
The molecular weight of methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate is 249.06 g/mol.
Where can I buy methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate?
You can request a quote for methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-((4H-1,2,4-triazol-3-ylthio)methyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.