4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid
TL;DR: 4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid (CAS 101140-40-3) is a chemical compound with molecular formula C15H11N3O2S and molecular weight 297.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
Also Known As: 4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid, AN-919/40843161, 4-(3-phenyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)benzoic acid, 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid, 4-(3-phenyl-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)benzoic acid
| Molecular Formula | C15H11N3O2S |
|---|---|
| Molecular Weight | 297.06 g/mol |
| LogP | 3.29509 |
| Topological Polar Surface Area | 70.91 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 297.0572 |
| Heavy Atoms | 21 |
| Complexity | 835.3602 |
Chemical Identifiers
| CAS Number | 101140-40-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)C2=NNC(=S)N2C3=CC=C(C=C3)C(=O)O |
Product Overview
4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid (CAS 101140-40-3), with molecular formula C15H11N3O2S and molecular weight 297.06 g/mol. IUPAC: 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid.
Chemical Property Profile of 4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid
Property Insights of 4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid
The XLogP value of 3.29509 indicates that 4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.91 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid. Following Lipinski's Rule of Five, 4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid has 2 hydrogen bond donor(s) and 3 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-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid?
The CAS number of 4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid is 101140-40-3.
What is the molecular formula of 4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid?
The molecular formula of 4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid is C15H11N3O2S.
What is the molecular weight of 4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid?
The molecular weight of 4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid is 297.06 g/mol.
Where can I buy 4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid?
You can request a quote for 4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)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-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.