ChemDiv3_008541
TL;DR: ChemDiv3_008541 (CAS 496775-98-5) is a chemical compound with molecular formula C17H16N4O3S and molecular weight 356.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: ChemDiv3_008541, IDI1_026451, methyl 2-((4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetate, AF-399/41668438, BRD-K76829815-001-01-9
| Molecular Formula | C17H16N4O3S |
|---|---|
| Molecular Weight | 356.09 g/mol |
| LogP | 2.603 |
| Topological Polar Surface Area | 79.13 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 356.0943 |
| Heavy Atoms | 25 |
| Complexity | 850.08936 |
Chemical Identifiers
| CAS Number | 496775-98-5 |
|---|---|
| SMILES | COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)OC)C3=CC=NC=C3 |
Product Overview
ChemDiv3_008541 (CAS 496775-98-5), with molecular formula C17H16N4O3S and molecular weight 356.09 g/mol. IUPAC: methyl 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of ChemDiv3_008541
Property Insights of ChemDiv3_008541
The XLogP value of 2.603 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv3_008541. The TPSA of 79.13 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv3_008541. Following Lipinski's Rule of Five, ChemDiv3_008541 has 0 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 ChemDiv3_008541?
The CAS number of ChemDiv3_008541 is 496775-98-5.
What is the molecular formula of ChemDiv3_008541?
The molecular formula of ChemDiv3_008541 is C17H16N4O3S.
What is the molecular weight of ChemDiv3_008541?
The molecular weight of ChemDiv3_008541 is 356.09 g/mol.
Where can I buy ChemDiv3_008541?
You can request a quote for ChemDiv3_008541 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_008541?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_008541 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.