methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine
TL;DR: methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine (CAS 90997-04-9) is a chemical compound with molecular formula C18H20N4O3 and molecular weight 340.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine
Also Known As: methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate,phenylmethanamine, methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate; phenylmethanamine, methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine, Methyl 1-benzyl-5-oxo-2,5-dihydro-1H-1,2,3-triazole-4-carboxylate--1-phenylmethanamine (1/1)
| Molecular Formula | C18H20N4O3 |
|---|---|
| Molecular Weight | 340.15 g/mol |
| LogP | 1.5516 |
| Topological Polar Surface Area | 97.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 340.15353 |
| Heavy Atoms | 25 |
| Complexity | 403.0 |
Chemical Identifiers
| CAS Number | 90997-04-9 |
|---|---|
| SMILES | COC(=O)C1=NNN(C1=O)CC2=CC=CC=C2.C1=CC=C(C=C1)CN |
| InChIKey | WHNMKMAHMRRNMH-UHFFFAOYSA-N |
Product Overview
methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine (CAS 90997-04-9), with molecular formula C18H20N4O3 and molecular weight 340.15 g/mol. IUPAC: methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine.
Chemical Property Profile of methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine
Property Insights of methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine
The XLogP value of 1.5516 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine. The TPSA of 97.0 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine. Following Lipinski's Rule of Five, methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine has 2 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 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine?
The CAS number of methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine is 90997-04-9.
What is the molecular formula of methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine?
The molecular formula of methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine is C18H20N4O3.
What is the molecular weight of methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine?
The molecular weight of methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine is 340.15 g/mol.
Where can I buy methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine?
You can request a quote for methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine?
Yes, KEHONG BIO provides custom synthesis services for methyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate;phenylmethanamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.