4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid
TL;DR: 4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid (CAS 678558-55-9) is a chemical compound with molecular formula C21H15BrN4O2S and molecular weight 466.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
Also Known As: CBKinase1_009226, CBKinase1_021626, 4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic Acid, BRD-K34905772-001-01-9, 4-(((4-(4-Bromophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzoic acid
| Molecular Formula | C21H15BrN4O2S |
|---|---|
| Molecular Weight | 466.01 g/mol |
| LogP | 5.0823 |
| Topological Polar Surface Area | 80.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 466.00992 |
| Heavy Atoms | 29 |
| Complexity | 1129.827 |
Chemical Identifiers
| CAS Number | 678558-55-9 |
|---|---|
| SMILES | C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC4=CC=C(C=C4)C(=O)O |
Product Overview
4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid (CAS 678558-55-9), with molecular formula C21H15BrN4O2S and molecular weight 466.01 g/mol. IUPAC: 4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
Chemical Property Profile of 4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid
Property Insights of 4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid
The XLogP value of 5.0823 indicates that 4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 80.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid. Following Lipinski's Rule of Five, 4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid?
The CAS number of 4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid is 678558-55-9.
What is the molecular formula of 4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid?
The molecular formula of 4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid is C21H15BrN4O2S.
What is the molecular weight of 4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid?
The molecular weight of 4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid is 466.01 g/mol.
Where can I buy 4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid?
You can request a quote for 4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)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-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.