![methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate structure](/static/products/4188/418802-45-6.webp)
methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
TL;DR: methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate (CAS 418802-45-6) is a chemical compound with molecular formula C17H14N4O2S and molecular weight 338.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
Also Known As: methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate, methyl 4-{(E)-[(3-phenyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}benzoate, (E)-methyl 4-(((3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate, METHYL 4-(((3-MERCAPTO-5-PHENYL-4H-1,2,4-TRIAZOL-4-YL)IMINO)METHYL)BENZOATE, methyl 4-{(E)-[(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)imino]methyl}benzoate
| Molecular Formula | C17H14N4O2S |
|---|---|
| Molecular Weight | 338.08 g/mol |
| LogP | 3.27649 |
| Topological Polar Surface Area | 72.27 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 338.08374 |
| Heavy Atoms | 24 |
| Complexity | 927.2293 |
Chemical Identifiers
| CAS Number | 418802-45-6 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3 |
Product Overview
methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate (CAS 418802-45-6), with molecular formula C17H14N4O2S and molecular weight 338.08 g/mol. IUPAC: methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate.
Chemical Property Profile of methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
Property Insights of methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
The XLogP value of 3.27649 indicates that methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.27 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate. Following Lipinski's Rule of Five, methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate 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 methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate?
The CAS number of methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate is 418802-45-6.
What is the molecular formula of methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate?
The molecular formula of methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate is C17H14N4O2S.
What is the molecular weight of methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate?
The molecular weight of methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate is 338.08 g/mol.
Where can I buy methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate?
You can request a quote for methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]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-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.