AN-698/42116664
TL;DR: AN-698/42116664 (CAS 713097-79-1) is a chemical compound with molecular formula C21H21BrN4O2S and molecular weight 472.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
Also Known As: AN-698/42116664, N-[(5-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide, N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
| Molecular Formula | C21H21BrN4O2S |
|---|---|
| Molecular Weight | 472.06 g/mol |
| LogP | 4.27392 |
| Topological Polar Surface Area | 76.88 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 472.05685 |
| Heavy Atoms | 29 |
| Complexity | 1017.7755 |
Chemical Identifiers
| CAS Number | 713097-79-1 |
|---|---|
| SMILES | CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)Br)CNC(=O)C3=CC=CC=C3C |
Product Overview
AN-698/42116664 (CAS 713097-79-1), with molecular formula C21H21BrN4O2S and molecular weight 472.06 g/mol. IUPAC: N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.
Chemical Property Profile of AN-698/42116664
Property Insights of AN-698/42116664
The XLogP value of 4.27392 indicates that AN-698/42116664 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 76.88 Ų falls within the moderate polarity range, balancing permeability and solubility for AN-698/42116664. Following Lipinski's Rule of Five, AN-698/42116664 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 AN-698/42116664?
The CAS number of AN-698/42116664 is 713097-79-1.
What is the molecular formula of AN-698/42116664?
The molecular formula of AN-698/42116664 is C21H21BrN4O2S.
What is the molecular weight of AN-698/42116664?
The molecular weight of AN-698/42116664 is 472.06 g/mol.
Where can I buy AN-698/42116664?
You can request a quote for AN-698/42116664 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AN-698/42116664?
Yes, KEHONG BIO provides custom synthesis services for AN-698/42116664 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.