1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea

C24H20N6O3 — CID 44586254

IUPAC1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea
SMILESCOc1ccc(-n2nc3c(NC(=O)NCc4ccccc4)nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C24H20N6O3/c1-33-18-13-11-17(12-14-18)30-24(32)29-20-10-6-5-9-19(20)26-21(22(29)28-30)27-23(31)25-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H2,25,26,27,31)
InChIKeyBZBPDOMOOAFDFM-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.36
Rot. Bonds5

About 1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea

1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea (PubChem CID 44586254) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea
PubChem CID44586254
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea
SMILESCOc1ccc(-n2nc3c(NC(=O)NCc4ccccc4)nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C24H20N6O3/c1-33-18-13-11-17(12-14-18)30-24(32)29-20-10-6-5-9-19(20)26-21(22(29)28-30)27-23(31)25-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H2,25,26,27,31)
InChIKeyBZBPDOMOOAFDFM-UHFFFAOYSA-N
XLogP3.36
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea?
The IUPAC name of 1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea (CID 44586254) is 1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea is COc1ccc(-n2nc3c(NC(=O)NCc4ccccc4)nc4ccccc4n3c2=O)cc1.
What is the InChIKey of 1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea?
The InChIKey is BZBPDOMOOAFDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c1-33-18-13-11-17(12-14-18)30-24(32)29-20-10-6-5-9-19(20)26-21(22(29)28-30)27-23(31)25-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H2,25,26,27,31).
What are the key properties of 1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea?
1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea has a molecular weight of 440.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]urea is sourced from PubChem (CID 44586254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).