(E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid
TL;DR: (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid (CAS 861649-31-2) 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.
2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid
Also Known As: (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid, 2-[(E)-(2-{[1-(4-ammonio-1,2,5-oxadiazol-3-yl)-5-{[(4-methylphenyl)sulfanyl]methyl}-1H-1,2,3-triazol-4-yl]carbonyl}hydrazinylidene)methyl]benzoate, 2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid
| Molecular Formula | C21H18N8O4S |
|---|---|
| Molecular Weight | 478.12 g/mol |
| LogP | 2.29532 |
| Topological Polar Surface Area | 174.41 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Exact Mass | 478.1172 |
| Heavy Atoms | 34 |
| Complexity | 1363.3678 |
Chemical Identifiers
| CAS Number | 861649-31-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)SCC2=C(N=NN2C3=NON=C3N)C(=O)N/N=C/C4=CC=CC=C4C(=O)O |
Product Overview
(E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid (CAS 861649-31-2), with molecular formula C21H18N8O4S and molecular weight 478.12 g/mol. IUPAC: 2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid.
Chemical Property Profile of (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid
Property Insights of (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid
The XLogP value of 2.29532 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid. The TPSA of 174.41 Ų indicates high polarity, suggesting (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid has 3 hydrogen bond donor(s) and 10 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)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid?
The CAS number of (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid is 861649-31-2.
What is the molecular formula of (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid?
The molecular formula of (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid is C21H18N8O4S.
What is the molecular weight of (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid?
The molecular weight of (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid is 478.12 g/mol.
Where can I buy (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid?
You can request a quote for (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for (E)-2-((2-(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-((p-tolylthio)methyl)-1H-1,2,3-triazole-4-carbonyl)hydrazono)methyl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.