(E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate
TL;DR: (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate (CAS 577769-89-2) is a chemical compound with molecular formula C21H18N8O4S and molecular weight 478.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate
Also Known As: (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate, methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate, methyl 4-{(E)-[2-({1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(phenylsulfanyl)methyl]-1H-1,2,3-triazol-4-yl}carbonyl)hydrazinylidene]methyl}benzoate
| Molecular Formula | C21H18N8O4S |
|---|---|
| Molecular Weight | 478.12 g/mol |
| LogP | 2.0753 |
| Topological Polar Surface Area | 163.41 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 8 |
| Exact Mass | 478.1172 |
| Heavy Atoms | 34 |
| Complexity | 1318.3141 |
Chemical Identifiers
| CAS Number | 577769-89-2 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)/C=N/NC(=O)C2=C(N(N=N2)C3=NON=C3N)CSC4=CC=CC=C4 |
Product Overview
(E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate (CAS 577769-89-2), with molecular formula C21H18N8O4S and molecular weight 478.12 g/mol. IUPAC: methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate.
Chemical Property Profile of (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate
Property Insights of (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate
The XLogP value of 2.0753 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate. The TPSA of 163.41 Ų indicates high polarity, suggesting (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate has 2 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate?
The CAS number of (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate is 577769-89-2.
What is the molecular formula of (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate?
The molecular formula of (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate is C21H18N8O4S.
What is the molecular weight of (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate?
The molecular weight of (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate is 478.12 g/mol.
Where can I buy (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate?
You can request a quote for (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)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-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for (E)-methyl 4-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((phenylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.