ethyl 4H-1,2,4-triazole-3-carboxylate
TL;DR: ethyl 4H-1,2,4-triazole-3-carboxylate (CAS 65399-05-5) is a chemical compound with molecular formula C5H7N3O2 and molecular weight 141.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1H-1,2,4-triazole-5-carboxylate
Also Known As: ethyl 1H-1,2,4-triazole-5-carboxylate, Ethyl 1H-1,2,4-triazole-3-carboxylate, ethyl 4H-1,2,4-triazole-3-carboxylate, 1-(2-methoxyphenyl)propan-2-ol, 1H-[1,2,4]Triazole-3-carboxylic acid, ethyl ester
| Molecular Formula | C5H7N3O2 |
|---|---|
| Molecular Weight | 141.05 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 67.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 141.05383 |
| Heavy Atoms | 10 |
| Complexity | 128.0 |
Chemical Identifiers
| CAS Number | 65399-05-5 |
|---|---|
| SMILES | CCOC(=O)C1=NC=NN1 |
| InChIKey | DHZYWCBUDKTLGD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
ethyl 4H-1,2,4-triazole-3-carboxylate (CAS 65399-05-5), with molecular formula C5H7N3O2 and molecular weight 141.05 g/mol. IUPAC: ethyl 1H-1,2,4-triazole-5-carboxylate.
Chemical Property Profile of ethyl 4H-1,2,4-triazole-3-carboxylate
Property Insights of ethyl 4H-1,2,4-triazole-3-carboxylate
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 4H-1,2,4-triazole-3-carboxylate. The TPSA of 67.9 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 4H-1,2,4-triazole-3-carboxylate. Following Lipinski's Rule of Five, ethyl 4H-1,2,4-triazole-3-carboxylate 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 ethyl 4H-1,2,4-triazole-3-carboxylate?
The CAS number of ethyl 4H-1,2,4-triazole-3-carboxylate is 65399-05-5.
What is the molecular formula of ethyl 4H-1,2,4-triazole-3-carboxylate?
The molecular formula of ethyl 4H-1,2,4-triazole-3-carboxylate is C5H7N3O2.
What is the molecular weight of ethyl 4H-1,2,4-triazole-3-carboxylate?
The molecular weight of ethyl 4H-1,2,4-triazole-3-carboxylate is 141.05 g/mol.
Where can I buy ethyl 4H-1,2,4-triazole-3-carboxylate?
You can request a quote for ethyl 4H-1,2,4-triazole-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 4H-1,2,4-triazole-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 4H-1,2,4-triazole-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.