methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate
TL;DR: methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate (CAS 167626-49-5) is a chemical compound with molecular formula C10H8N4O4 and molecular weight 248.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
Also Known As: methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate, methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate, Methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzoate, methylnitrotriazolylbenzenecarboxylate, Methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)-benzenecarboxylate
| Molecular Formula | C10H8N4O4 |
|---|---|
| Molecular Weight | 248.05 g/mol |
| LogP | 0.9621 |
| Topological Polar Surface Area | 100.15 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 248.05455 |
| Heavy Atoms | 18 |
| Complexity | 593.93005 |
Chemical Identifiers
| CAS Number | 167626-49-5 |
|---|---|
| SMILES | COC(=O)C1=CC(=C(C=C1)N2C=NC=N2)[N+](=O)[O-] |
Product Overview
methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate (CAS 167626-49-5), with molecular formula C10H8N4O4 and molecular weight 248.05 g/mol. IUPAC: methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate.
Chemical Property Profile of methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate
Property Insights of methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate
The XLogP value of 0.9621 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate. The TPSA of 100.15 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate. Following Lipinski's Rule of Five, methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate 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-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate?
The CAS number of methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate is 167626-49-5.
What is the molecular formula of methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate?
The molecular formula of methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate is C10H8N4O4.
What is the molecular weight of methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate?
The molecular weight of methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate is 248.05 g/mol.
Where can I buy methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate?
You can request a quote for methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate 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-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.