![2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid structure](/static/products/613/613230-82-3.png)
2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid
TL;DR: 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid (CAS 613230-82-3) is a chemical compound with molecular formula C20H20N4O2S and molecular weight 380.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(E)-[3-(4-tert-butylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
Also Known As: 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid, (E)-2-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid, 2-((1E)-2-{5-[4-(tert-butyl)phenyl]-3-sulfanyl(1,2,4-triazol-4-yl)}-2-azavinyl )benzoic acid, 2-[(E)-[3-(4-tert-butylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 2-[(E)-{[3-(4-tert-butylphenyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]imino}methyl]benzoic acid
| Molecular Formula | C20H20N4O2S |
|---|---|
| Molecular Weight | 380.13 g/mol |
| LogP | 4.48559 |
| Topological Polar Surface Area | 83.27 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 380.1307 |
| Heavy Atoms | 27 |
| Complexity | 1056.576 |
Chemical Identifiers
| CAS Number | 613230-82-3 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)C2=NNC(=S)N2/N=C/C3=CC=CC=C3C(=O)O |
Product Overview
2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid (CAS 613230-82-3), with molecular formula C20H20N4O2S and molecular weight 380.13 g/mol. IUPAC: 2-[(E)-[3-(4-tert-butylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
Chemical Property Profile of 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid
Property Insights of 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid
The XLogP value of 4.48559 indicates that 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 83.27 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid. Following Lipinski's Rule of Five, 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid has 2 hydrogen bond donor(s) and 4 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 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid?
The CAS number of 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid is 613230-82-3.
What is the molecular formula of 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid?
The molecular formula of 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid is C20H20N4O2S.
What is the molecular weight of 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid?
The molecular weight of 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid is 380.13 g/mol.
Where can I buy 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid?
You can request a quote for 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid?
Yes, KEHONG BIO provides custom synthesis services for 2-[[3-sulfanylidene-5-(4-tert-butylphenyl)-2H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.