4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid
TL;DR: 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid (CAS 733031-78-2) is a chemical compound with molecular formula C15H11N5O2S and molecular weight 325.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
Also Known As: 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid, 4-(((3-MERCAPTO-5-(2-PYRIDINYL)-4H-1,2,4-TRIAZOL-4-YL)IMINO)METHYL)BENZOIC ACID, 4-[(1E)-2-(5-(2-pyridyl)-3-sulfanyl(1,2,4-triazol-4-yl))-2-azavinyl]benzoic ac id, 4-[(E)-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
| Molecular Formula | C15H11N5O2S |
|---|---|
| Molecular Weight | 325.06 g/mol |
| LogP | 2.58309 |
| Topological Polar Surface Area | 96.16 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 325.06335 |
| Heavy Atoms | 23 |
| Complexity | 913.0452 |
Chemical Identifiers
| CAS Number | 733031-78-2 |
|---|---|
| SMILES | C1=CC=NC(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C(=O)O |
Product Overview
4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid (CAS 733031-78-2), with molecular formula C15H11N5O2S and molecular weight 325.06 g/mol. IUPAC: 4-[(E)-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid.
Chemical Property Profile of 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid
Property Insights of 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid
The XLogP value of 2.58309 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid. The TPSA of 96.16 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid. Following Lipinski's Rule of Five, 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid has 2 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 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid?
The CAS number of 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid is 733031-78-2.
What is the molecular formula of 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid?
The molecular formula of 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid is C15H11N5O2S.
What is the molecular weight of 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid?
The molecular weight of 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid is 325.06 g/mol.
Where can I buy 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid?
You can request a quote for 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)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 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(((3-(Pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.