AB00684571-01
TL;DR: AB00684571-01 (CAS 689749-77-7) is a chemical compound with molecular formula C18H23N5O5S and molecular weight 421.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[4-butyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: AB00684571-01, F0601-0068, ethyl 2-[(4-butyl-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate, Ethyl 2-[[4-butyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate, ethyl 2-((4-butyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
| Molecular Formula | C18H23N5O5S |
|---|---|
| Molecular Weight | 421.14 g/mol |
| LogP | 2.5716 |
| Topological Polar Surface Area | 129.25 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 11 |
| Exact Mass | 421.142 |
| Heavy Atoms | 29 |
| Complexity | 852.8268 |
Chemical Identifiers
| CAS Number | 689749-77-7 |
|---|---|
| SMILES | CCCCN1C(=NN=C1SCC(=O)OCC)CNC(=O)C2=CC=C(C=C2)[N+](=O)[O-] |
Product Overview
AB00684571-01 (CAS 689749-77-7), with molecular formula C18H23N5O5S and molecular weight 421.14 g/mol. IUPAC: ethyl 2-[[4-butyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of AB00684571-01
Property Insights of AB00684571-01
The XLogP value of 2.5716 suggests moderate lipophilicity, balancing water solubility and membrane permeability for AB00684571-01. The TPSA of 129.25 Ų falls within the moderate polarity range, balancing permeability and solubility for AB00684571-01. Following Lipinski's Rule of Five, AB00684571-01 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 AB00684571-01?
The CAS number of AB00684571-01 is 689749-77-7.
What is the molecular formula of AB00684571-01?
The molecular formula of AB00684571-01 is C18H23N5O5S.
What is the molecular weight of AB00684571-01?
The molecular weight of AB00684571-01 is 421.14 g/mol.
Where can I buy AB00684571-01?
You can request a quote for AB00684571-01 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AB00684571-01?
Yes, KEHONG BIO provides custom synthesis services for AB00684571-01 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.