![[5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid structure](/static/products/861/861116-72-5.png)
[5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
TL;DR: [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid (CAS 861116-72-5) is a chemical compound with molecular formula C15H19N3O2S and molecular weight 305.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Also Known As: [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazo|[5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid|{[5-(4-TERT-BUTYLPHENYL)-4-METHYL-1,2,4-TRIAZOL-3-YL]SULFANYL}ACETIC ACID|2-((5-(4-(tert-butyl)phenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetic acid|2-[[4-methyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic Acid|2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
| Molecular Formula | C15H19N3O2S |
|---|---|
| Molecular Weight | 305.12 g/mol |
| LogP | 2.9563 |
| Topological Polar Surface Area | 68.01 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 305.1198 |
| Heavy Atoms | 21 |
| Complexity | 641.9286 |
Chemical Identifiers
| CAS Number | 861116-72-5 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C)SCC(=O)O |
Product Overview
[5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid (CAS 861116-72-5), with molecular formula C15H19N3O2S and molecular weight 305.12 g/mol. IUPAC: 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
Chemical Property Profile of [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
Property Insights of [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
The XLogP value of 2.9563 suggests moderate lipophilicity, balancing water solubility and membrane permeability for [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid. The TPSA of 68.01 Ų falls within the moderate polarity range, balancing permeability and solubility for [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid. Following Lipinski's Rule of Five, [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid has 1 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 [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid?
The CAS number of [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid is 861116-72-5.
What is the molecular formula of [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid?
The molecular formula of [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid is C15H19N3O2S.
What is the molecular weight of [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid?
The molecular weight of [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid is 305.12 g/mol.
Where can I buy [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid?
You can request a quote for [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid?
Yes, KEHONG BIO provides custom synthesis services for [5-(4-tert-Butyl-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.