ChemDiv2_006912
TL;DR: ChemDiv2_006912 (CAS 852167-73-8) is a chemical compound with molecular formula C20H17FN4O2S and molecular weight 396.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: ChemDiv2_006912, IDI1_005627, F0653-0845, ethyl 2-{[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate, ethyl 2-((4-(4-fluorophenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate
| Molecular Formula | C20H17FN4O2S |
|---|---|
| Molecular Weight | 396.11 g/mol |
| LogP | 4.2099 |
| Topological Polar Surface Area | 72.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 396.10562 |
| Heavy Atoms | 28 |
| Complexity | 1120.9056 |
Chemical Identifiers
| CAS Number | 852167-73-8 |
|---|---|
| SMILES | CCOC(=O)CSC1=NN=C(N1C2=CC=C(C=C2)F)C3=CNC4=CC=CC=C43 |
Product Overview
ChemDiv2_006912 (CAS 852167-73-8), with molecular formula C20H17FN4O2S and molecular weight 396.11 g/mol. IUPAC: ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of ChemDiv2_006912
Property Insights of ChemDiv2_006912
The XLogP value of 4.2099 indicates that ChemDiv2_006912 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.8 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv2_006912. Following Lipinski's Rule of Five, ChemDiv2_006912 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 ChemDiv2_006912?
The CAS number of ChemDiv2_006912 is 852167-73-8.
What is the molecular formula of ChemDiv2_006912?
The molecular formula of ChemDiv2_006912 is C20H17FN4O2S.
What is the molecular weight of ChemDiv2_006912?
The molecular weight of ChemDiv2_006912 is 396.11 g/mol.
Where can I buy ChemDiv2_006912?
You can request a quote for ChemDiv2_006912 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_006912?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_006912 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.