(E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate
TL;DR: (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate (CAS 488746-64-1) is a chemical compound with molecular formula C16H13N5O2S and molecular weight 339.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
Also Known As: (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate, methyl 4-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate, methyl 4-[(1E)-2-(5-(4-pyridyl)-3-sulfanyl(1,2,4-triazol-4-yl))-2-azavinyl]ben zoate, methyl 4-[(E)-{[3-(pyridin-4-yl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]imino}methyl]benzoate
| Molecular Formula | C16H13N5O2S |
|---|---|
| Molecular Weight | 339.08 g/mol |
| LogP | 2.67149 |
| Topological Polar Surface Area | 85.16 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 339.079 |
| Heavy Atoms | 24 |
| Complexity | 929.10657 |
Chemical Identifiers
| CAS Number | 488746-64-1 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=NC=C3 |
Product Overview
(E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate (CAS 488746-64-1), with molecular formula C16H13N5O2S and molecular weight 339.08 g/mol. IUPAC: methyl 4-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate.
Chemical Property Profile of (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate
Property Insights of (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate
The XLogP value of 2.67149 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate. The TPSA of 85.16 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate. Following Lipinski's Rule of Five, (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate has 1 hydrogen bond donor(s) and 6 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 (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate?
The CAS number of (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate is 488746-64-1.
What is the molecular formula of (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate?
The molecular formula of (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate is C16H13N5O2S.
What is the molecular weight of (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate?
The molecular weight of (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate is 339.08 g/mol.
Where can I buy (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate?
You can request a quote for (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for (E)-methyl 4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.