Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate
TL;DR: Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate (CAS 618441-15-9) is a chemical compound with molecular formula C21H20N4O3S and molecular weight 408.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]benzoate
Also Known As: Methyl 4-(4-allyl-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)benzoate, Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate, methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]benzoate, Methyl 4-[5-(phenylcarbamoylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]benzoate, methyl 4-{4-allyl-5-[(2-anilino-2-oxoethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}benzoate
| Molecular Formula | C21H20N4O3S |
|---|---|
| Molecular Weight | 408.13 g/mol |
| LogP | 3.6485 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 408.1256 |
| Heavy Atoms | 29 |
| Complexity | 1000.5255 |
Chemical Identifiers
| CAS Number | 618441-15-9 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC(=O)NC3=CC=CC=C3 |
Product Overview
Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate (CAS 618441-15-9), with molecular formula C21H20N4O3S and molecular weight 408.13 g/mol. IUPAC: methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]benzoate.
Chemical Property Profile of Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate
Property Insights of Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate
The XLogP value of 3.6485 indicates that Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.11 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate. Following Lipinski's Rule of Five, Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate has 1 hydrogen bond donor(s) and 6 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-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate?
The CAS number of Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate is 618441-15-9.
What is the molecular formula of Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate?
The molecular formula of Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate is C21H20N4O3S.
What is the molecular weight of Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate?
The molecular weight of Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate is 408.13 g/mol.
Where can I buy Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate?
You can request a quote for Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)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-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(4-allyl-5-((2-anilino-2-oxoethyl)thio)-4H-1,2,4-triazol-3-YL)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.