![Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate structure](/static/products/4449/444936-55-4.webp)
Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
TL;DR: Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate (CAS 444936-55-4) is a chemical compound with molecular formula C24H29N5O5 and molecular weight 467.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
Also Known As: butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate, butyl 4-({[3-(3-nitro-1H-1,2,4-triazol-1-yl)tricyclo[3.3.1.1~3,7~]dec-1-yl]carbonyl}amino)benzoate, butyl 4-({[3-(3-nitro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate, butyl 4-(3-(3-nitro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxamido)benzoate, BUTYL 4-[3-(3-NITRO-1H-1,2,4-TRIAZOL-1-YL)ADAMANTANE-1-AMIDO]BENZOATE
| Molecular Formula | C24H29N5O5 |
|---|---|
| Molecular Weight | 467.22 g/mol |
| LogP | 4.0774 |
| Topological Polar Surface Area | 129.25 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 467.21686 |
| Heavy Atoms | 34 |
| Complexity | 1097.2119 |
Chemical Identifiers
| CAS Number | 444936-55-4 |
|---|---|
| SMILES | CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C23CC4CC(C2)CC(C4)(C3)N5C=NC(=N5)[N+](=O)[O-] |
Product Overview
Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate (CAS 444936-55-4), with molecular formula C24H29N5O5 and molecular weight 467.22 g/mol. IUPAC: butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate.
Chemical Property Profile of Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
Property Insights of Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
The XLogP value of 4.0774 indicates that Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 129.25 Ų falls within the moderate polarity range, balancing permeability and solubility for Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate. Following Lipinski's Rule of Five, Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate has 1 hydrogen bond donor(s) and 7 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 Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
The CAS number of Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate is 444936-55-4.
What is the molecular formula of Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
The molecular formula of Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate is C24H29N5O5.
What is the molecular weight of Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
The molecular weight of Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate is 467.22 g/mol.
Where can I buy Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
You can request a quote for Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-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 Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
Yes, KEHONG BIO provides custom synthesis services for Butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.