methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate
TL;DR: methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate (CAS 383392-82-3) is a chemical compound with molecular formula C5H4N6O8 and molecular weight 276.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 5-(trinitromethyl)-2H-triazole-4-carboxylate
Also Known As: Methyl 5-(trinitromethyl)-2H-triazole-4-carboxylate, methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate
| Molecular Formula | C5H4N6O8 |
|---|---|
| Molecular Weight | 276.01 g/mol |
| LogP | -1.4683 |
| Topological Polar Surface Area | 197.29 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 276.00906 |
| Heavy Atoms | 19 |
| Complexity | 527.6916 |
Chemical Identifiers
| CAS Number | 383392-82-3 |
|---|---|
| SMILES | COC(=O)C1=NNN=C1C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] |
Product Overview
methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate (CAS 383392-82-3), with molecular formula C5H4N6O8 and molecular weight 276.01 g/mol. IUPAC: methyl 5-(trinitromethyl)-2H-triazole-4-carboxylate.
Chemical Property Profile of methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate
Property Insights of methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate
The XLogP value of -1.4683 indicates that methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 197.29 Ų indicates high polarity, suggesting methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate has 1 hydrogen bond donor(s) and 10 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 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate?
The CAS number of methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate is 383392-82-3.
What is the molecular formula of methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate?
The molecular formula of methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate is C5H4N6O8.
What is the molecular weight of methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate?
The molecular weight of methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate is 276.01 g/mol.
Where can I buy methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate?
You can request a quote for methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 5-(trinitromethyl)-2H-1,2,3-triazole-4-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.