Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate
TL;DR: Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate (CAS 70965-23-0) is a chemical compound with molecular formula C5H6N4O4 and molecular weight 186.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-(3-nitro-1,2,4-triazol-1-yl)acetate
Also Known As: Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate, Methyl 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetate, methyl 2-(3-nitro-1,2,4-triazol-1-yl)acetate, ZERO/001497, methyl 2-(3-nitro-1,2,4-triazolyl)acetate
| Molecular Formula | C5H6N4O4 |
|---|---|
| Molecular Weight | 186.04 g/mol |
| LogP | -0.4 |
| Topological Polar Surface Area | 103.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 186.03891 |
| Heavy Atoms | 13 |
| Complexity | 215.0 |
Chemical Identifiers
| CAS Number | 70965-23-0 |
|---|---|
| SMILES | COC(=O)CN1C=NC(=N1)[N+](=O)[O-] |
| InChIKey | XBISXCYXLGZZFH-UHFFFAOYSA-N |
Product Overview
Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate (CAS 70965-23-0), with molecular formula C5H6N4O4 and molecular weight 186.04 g/mol. IUPAC: methyl 2-(3-nitro-1,2,4-triazol-1-yl)acetate.
Chemical Property Profile of Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate
Property Insights of Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate
The XLogP value of -0.4 indicates that Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 103.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate. Following Lipinski's Rule of Five, Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate has 0 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 Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate?
The CAS number of Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate is 70965-23-0.
What is the molecular formula of Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate?
The molecular formula of Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate is C5H6N4O4.
What is the molecular weight of Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate?
The molecular weight of Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate is 186.04 g/mol.
Where can I buy Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate?
You can request a quote for Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.