4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone
TL;DR: 4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone (CAS 60728-92-9) is a chemical compound with molecular formula C6H8N4O3 and molecular weight 184.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one
Also Known As: 4-(3-nitro-1H-1,2,4-triazol-1-yl)butan-2-one, 4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one, CHEMBRDG-BB 5355531, CHEMBRDG-BB5355531, 3-nitro-1,2,4-triazol-1-ylbutan-3-one
| Molecular Formula | C6H8N4O3 |
|---|---|
| Molecular Weight | 184.06 g/mol |
| LogP | 0.1654 |
| Topological Polar Surface Area | 90.92 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 184.05965 |
| Heavy Atoms | 13 |
| Complexity | 332.37527 |
Chemical Identifiers
| CAS Number | 60728-92-9 |
|---|---|
| SMILES | CC(=O)CCN1C=NC(=N1)[N+](=O)[O-] |
Product Overview
4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone (CAS 60728-92-9), with molecular formula C6H8N4O3 and molecular weight 184.06 g/mol. IUPAC: 4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one.
Chemical Property Profile of 4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone
Property Insights of 4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone
The XLogP value of 0.1654 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone. The TPSA of 90.92 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone. Following Lipinski's Rule of Five, 4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone has 0 hydrogen bond donor(s) and 5 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-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone?
The CAS number of 4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone is 60728-92-9.
What is the molecular formula of 4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone?
The molecular formula of 4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone is C6H8N4O3.
What is the molecular weight of 4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone?
The molecular weight of 4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone is 184.06 g/mol.
Where can I buy 4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone?
You can request a quote for 4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone?
Yes, KEHONG BIO provides custom synthesis services for 4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.