![methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate structure](/static/products/4064/406470-73-3.webp)
methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate
TL;DR: methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate (CAS 406470-73-3) is a chemical compound with molecular formula C11H10N4O4 and molecular weight 262.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzoate
Also Known As: methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate, BAS 06330886, Methyl 3-((3-nitro-1H-1,2,4-triazol-1-yl)methyl)benzoate, methyl 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzoate, methyl 3-[(3-nitro-1,2,4-triazolyl)methyl]benzoate
| Molecular Formula | C11H10N4O4 |
|---|---|
| Molecular Weight | 262.07 g/mol |
| LogP | 1.0212 |
| Topological Polar Surface Area | 100.15 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 262.0702 |
| Heavy Atoms | 19 |
| Complexity | 622.66266 |
Chemical Identifiers
| CAS Number | 406470-73-3 |
|---|---|
| SMILES | COC(=O)C1=CC=CC(=C1)CN2C=NC(=N2)[N+](=O)[O-] |
Product Overview
methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate (CAS 406470-73-3), with molecular formula C11H10N4O4 and molecular weight 262.07 g/mol. IUPAC: methyl 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzoate.
Chemical Property Profile of methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate
Property Insights of methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate
The XLogP value of 1.0212 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate. The TPSA of 100.15 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate. Following Lipinski's Rule of Five, methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate 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-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate?
The CAS number of methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate is 406470-73-3.
What is the molecular formula of methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate?
The molecular formula of methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate is C11H10N4O4.
What is the molecular weight of methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate?
The molecular weight of methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate is 262.07 g/mol.
Where can I buy methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate?
You can request a quote for methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.