2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
TL;DR: 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide (CAS 847392-79-4) is a chemical compound with molecular formula C21H22N6O2S and molecular weight 422.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
Also Known As: 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide, N-(5-methyl-1,2-oxazol-3-yl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide, N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide, N-(5-methylisoxazol-3-yl)-2-({4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetamide
| Molecular Formula | C21H22N6O2S |
|---|---|
| Molecular Weight | 422.15 g/mol |
| LogP | 3.53224 |
| Topological Polar Surface Area | 90.77 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 422.1525 |
| Heavy Atoms | 30 |
| Complexity | 1158.606 |
Chemical Identifiers
| CAS Number | 847392-79-4 |
|---|---|
| SMILES | CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=NOC(=C3)C)CC4=CC=CN4C |
Product Overview
2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide (CAS 847392-79-4), with molecular formula C21H22N6O2S and molecular weight 422.15 g/mol. IUPAC: N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
Chemical Property Profile of 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
Property Insights of 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
The XLogP value of 3.53224 indicates that 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.77 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide. Following Lipinski's Rule of Five, 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide has 1 hydrogen bond donor(s) and 6 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-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide?
The CAS number of 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide is 847392-79-4.
What is the molecular formula of 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide?
The molecular formula of 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide is C21H22N6O2S.
What is the molecular weight of 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide?
The molecular weight of 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide is 422.15 g/mol.
Where can I buy 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide?
You can request a quote for 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide?
Yes, KEHONG BIO provides custom synthesis services for 2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.