ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate
TL;DR: ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate (CAS 477302-06-0) is a chemical compound with molecular formula C25H31ClN4O3S and molecular weight 502.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
Also Known As: ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate, F0528-1234, ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate, ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
| Molecular Formula | C25H31ClN4O3S |
|---|---|
| Molecular Weight | 502.18 g/mol |
| LogP | 4.797 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 502.18054 |
| Heavy Atoms | 34 |
| Complexity | 1052.5789 |
Chemical Identifiers
| CAS Number | 477302-06-0 |
|---|---|
| SMILES | CCOC(=O)C(C)SC1=NN=C(N1C2=CC=CC=C2Cl)CNC(=O)C34CC5CC(C3)CC(C5)C4 |
Product Overview
ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate (CAS 477302-06-0), with molecular formula C25H31ClN4O3S and molecular weight 502.18 g/mol. IUPAC: ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
Chemical Property Profile of ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate
Property Insights of ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate
The XLogP value of 4.797 indicates that ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate 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 ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate. Following Lipinski's Rule of Five, ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate?
The CAS number of ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate is 477302-06-0.
What is the molecular formula of ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate?
The molecular formula of ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate is C25H31ClN4O3S.
What is the molecular weight of ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate?
The molecular weight of ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate is 502.18 g/mol.
Where can I buy ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate?
You can request a quote for ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.