2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate

C21H20N4O4 — CID 46950546

IUPAC2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate
SMILESCOCCOC(=O)Cn1nc2c3ccccc3nc(Cc3ccccc3)n2c1=O
InChIInChI=1S/C21H20N4O4/c1-28-11-12-29-19(26)14-24-21(27)25-18(13-15-7-3-2-4-8-15)22-17-10-6-5-9-16(17)20(25)23-24/h2-10H,11-14H2,1H3
InChIKeyHYLKRQWZSFCRLB-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.82
Rot. Bonds7

About 2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate

2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate (PubChem CID 46950546) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate
PubChem CID46950546
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate
SMILESCOCCOC(=O)Cn1nc2c3ccccc3nc(Cc3ccccc3)n2c1=O
InChIInChI=1S/C21H20N4O4/c1-28-11-12-29-19(26)14-24-21(27)25-18(13-15-7-3-2-4-8-15)22-17-10-6-5-9-16(17)20(25)23-24/h2-10H,11-14H2,1H3
InChIKeyHYLKRQWZSFCRLB-UHFFFAOYSA-N
XLogP1.82
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate?
The IUPAC name of 2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate (CID 46950546) is 2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate.
What is the SMILES notation for 2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate?
The canonical SMILES for 2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate is COCCOC(=O)Cn1nc2c3ccccc3nc(Cc3ccccc3)n2c1=O.
What is the InChIKey of 2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate?
The InChIKey is HYLKRQWZSFCRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-28-11-12-29-19(26)14-24-21(27)25-18(13-15-7-3-2-4-8-15)22-17-10-6-5-9-16(17)20(25)23-24/h2-10H,11-14H2,1H3.
What are the key properties of 2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate?
2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate has a molecular weight of 392.42 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetate is sourced from PubChem (CID 46950546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).