ChemDiv2_005993
TL;DR: ChemDiv2_005993 (CAS 689746-76-7) is a chemical compound with molecular formula C21H22N4O4S and molecular weight 426.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[4-(4-methoxyphenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: ChemDiv2_005993, IDI1_004708, F0601-0005, methyl 2-{[4-(4-methoxyphenyl)-5-[(2-phenylacetamido)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetate, methyl 2-((4-(4-methoxyphenyl)-5-((2-phenylacetamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
| Molecular Formula | C21H22N4O4S |
|---|---|
| Molecular Weight | 426.14 g/mol |
| LogP | 2.3999 |
| Topological Polar Surface Area | 95.34 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 426.13617 |
| Heavy Atoms | 30 |
| Complexity | 990.0008 |
Chemical Identifiers
| CAS Number | 689746-76-7 |
|---|---|
| SMILES | COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)OC)CNC(=O)CC3=CC=CC=C3 |
Product Overview
ChemDiv2_005993 (CAS 689746-76-7), with molecular formula C21H22N4O4S and molecular weight 426.14 g/mol. IUPAC: methyl 2-[[4-(4-methoxyphenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of ChemDiv2_005993
Property Insights of ChemDiv2_005993
The XLogP value of 2.3999 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv2_005993. The TPSA of 95.34 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv2_005993. Following Lipinski's Rule of Five, ChemDiv2_005993 has 1 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 ChemDiv2_005993?
The CAS number of ChemDiv2_005993 is 689746-76-7.
What is the molecular formula of ChemDiv2_005993?
The molecular formula of ChemDiv2_005993 is C21H22N4O4S.
What is the molecular weight of ChemDiv2_005993?
The molecular weight of ChemDiv2_005993 is 426.14 g/mol.
Where can I buy ChemDiv2_005993?
You can request a quote for ChemDiv2_005993 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_005993?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_005993 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.