methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
TL;DR: methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate (CAS 689747-13-5) is a chemical compound with molecular formula C21H21FN4O5S and molecular weight 460.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate, methyl 2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate, methyl 2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
| Molecular Formula | C21H21FN4O5S |
|---|---|
| Molecular Weight | 460.12 g/mol |
| LogP | 2.6187 |
| Topological Polar Surface Area | 104.57 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Exact Mass | 460.12167 |
| Heavy Atoms | 32 |
| Complexity | 1081.8195 |
Chemical Identifiers
| CAS Number | 689747-13-5 |
|---|---|
| SMILES | COC1=CC(=CC(=C1)C(=O)NCC2=NN=C(N2C3=CC=C(C=C3)F)SCC(=O)OC)OC |
Product Overview
methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate (CAS 689747-13-5), with molecular formula C21H21FN4O5S and molecular weight 460.12 g/mol. IUPAC: methyl 2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
Property Insights of methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
The XLogP value of 2.6187 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate. The TPSA of 104.57 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate. Following Lipinski's Rule of Five, methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate has 1 hydrogen bond donor(s) and 8 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-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
The CAS number of methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate is 689747-13-5.
What is the molecular formula of methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
The molecular formula of methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate is C21H21FN4O5S.
What is the molecular weight of methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
The molecular weight of methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate is 460.12 g/mol.
Where can I buy methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
You can request a quote for methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)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-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-((5-((3,5-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.