![methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate structure](/static/products/4449/444937-80-8.webp)
methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate
TL;DR: methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate (CAS 444937-80-8) is a chemical compound with molecular formula C21H23ClN4O3 and molecular weight 414.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
Also Known As: methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate, methyl 4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate, methyl 4-(3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxamido)benzoate, methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)tricyclo[3.3.1.1~3,7~]dec-1-yl]carbonyl}amino)benzoate
| Molecular Formula | C21H23ClN4O3 |
|---|---|
| Molecular Weight | 414.15 g/mol |
| LogP | 3.6523 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 414.14587 |
| Heavy Atoms | 29 |
| Complexity | 956.5607 |
Chemical Identifiers
| CAS Number | 444937-80-8 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)NC(=O)C23CC4CC(C2)CC(C4)(C3)N5C=NC(=N5)Cl |
Product Overview
methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate (CAS 444937-80-8), with molecular formula C21H23ClN4O3 and molecular weight 414.15 g/mol. IUPAC: methyl 4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate.
Chemical Property Profile of methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate
Property Insights of methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate
The XLogP value of 3.6523 indicates that methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)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-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate. Following Lipinski's Rule of Five, methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)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-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate?
The CAS number of methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate is 444937-80-8.
What is the molecular formula of methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate?
The molecular formula of methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate is C21H23ClN4O3.
What is the molecular weight of methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate?
The molecular weight of methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate is 414.15 g/mol.
Where can I buy methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate?
You can request a quote for methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)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-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.