2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone
TL;DR: 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone (CAS 879458-07-8) is a chemical compound with molecular formula C19H15N7O3S and molecular weight 421.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
Also Known As: 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone, 2-[[4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone, 2-[[4-amino-5-(5-phenyl-2H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone, 2-[4-amino-5-(3-phenylpyrazol-5-yl)(1,2,4-triazol-3-ylthio)]-1-(4-nitrophenyl) ethan-1-one, 2-{[4-amino-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-nitrophenyl)ethanone
| Molecular Formula | C19H15N7O3S |
|---|---|
| Molecular Weight | 421.10 g/mol |
| LogP | 2.9322 |
| Topological Polar Surface Area | 145.62 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 421.0957 |
| Heavy Atoms | 30 |
| Complexity | 1202.6133 |
Chemical Identifiers
| CAS Number | 879458-07-8 |
|---|---|
| SMILES | C1=CC=C(C=C1)C2=NNC(=C2)C3=NN=C(N3N)SCC(=O)C4=CC=C(C=C4)[N+](=O)[O-] |
Product Overview
2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone (CAS 879458-07-8), with molecular formula C19H15N7O3S and molecular weight 421.10 g/mol. IUPAC: 2-[[4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.
Chemical Property Profile of 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone
Property Insights of 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone
The XLogP value of 2.9322 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone. The TPSA of 145.62 Ų indicates high polarity, suggesting 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone has 2 hydrogen bond donor(s) and 8 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-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone?
The CAS number of 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone is 879458-07-8.
What is the molecular formula of 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone?
The molecular formula of 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone is C19H15N7O3S.
What is the molecular weight of 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone?
The molecular weight of 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone is 421.10 g/mol.
Where can I buy 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone?
You can request a quote for 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.