![methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate structure](/static/products/5855/585557-35-3.webp)
methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
TL;DR: methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate (CAS 585557-35-3) is a chemical compound with molecular formula C21H23N5O4S and molecular weight 441.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[[2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate, methyl 4-(2-((4-amino-5-(3-isopropoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, methyl 4-(2-{4-amino-5-[3-(methylethoxy)phenyl]-1,2,4-triazol-3-ylthio}acetyla mino)benzoate, methyl 4-[[2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
| Molecular Formula | C21H23N5O4S |
|---|---|
| Molecular Weight | 441.15 g/mol |
| LogP | 2.9635 |
| Topological Polar Surface Area | 121.36 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 441.14706 |
| Heavy Atoms | 31 |
| Complexity | 1065.887 |
Chemical Identifiers
| CAS Number | 585557-35-3 |
|---|---|
| SMILES | CC(C)OC1=CC=CC(=C1)C2=NN=C(N2N)SCC(=O)NC3=CC=C(C=C3)C(=O)OC |
Product Overview
methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate (CAS 585557-35-3), with molecular formula C21H23N5O4S and molecular weight 441.15 g/mol. IUPAC: methyl 4-[[2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
Property Insights of methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
The XLogP value of 2.9635 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate. The TPSA of 121.36 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate. Following Lipinski's Rule of Five, methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate has 2 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 methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate?
The CAS number of methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate is 585557-35-3.
What is the molecular formula of methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate?
The molecular formula of methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate is C21H23N5O4S.
What is the molecular weight of methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate?
The molecular weight of methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate is 441.15 g/mol.
Where can I buy methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate?
You can request a quote for methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-{[({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.