3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile
TL;DR: 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile (CAS 4336-33-8) is a chemical compound with molecular formula C6H6N4O2 and molecular weight 166.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile
Also Known As: 3-(3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile, 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile, 1,2,4-Triazine-2(3H)-propanenitrile,4,5-dihydro-3,5-dioxo, 1,2,4-Triazine-2(3H)-propanenitrile, 4,5-dihydro-3,5-dioxo-, 3-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)propanenitrile
| Molecular Formula | C6H6N4O2 |
|---|---|
| Molecular Weight | 166.05 g/mol |
| LogP | -1.0 |
| Topological Polar Surface Area | 85.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 166.04907 |
| Heavy Atoms | 12 |
| Complexity | 287.0 |
Chemical Identifiers
| CAS Number | 4336-33-8 |
|---|---|
| SMILES | C1=NN(C(=O)NC1=O)CCC#N |
| InChIKey | JXKCHRVBPVVZHZ-UHFFFAOYSA-N |
Product Overview
3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile (CAS 4336-33-8), with molecular formula C6H6N4O2 and molecular weight 166.05 g/mol. IUPAC: 3-(3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile.
Chemical Property Profile of 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile
Property Insights of 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile
The XLogP value of -1.0 indicates that 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 85.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile. Following Lipinski's Rule of Five, 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile 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 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile?
The CAS number of 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile is 4336-33-8.
What is the molecular formula of 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile?
The molecular formula of 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile is C6H6N4O2.
What is the molecular weight of 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile?
The molecular weight of 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile is 166.05 g/mol.
Where can I buy 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile?
You can request a quote for 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.