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

C23H18N6O2 — CID 44586253

IUPAC1-benzyl-3-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)urea
SMILESO=C(NCc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIInChI=1S/C23H18N6O2/c30-22(24-15-16-9-3-1-4-10-16)26-20-21-27-29(17-11-5-2-6-12-17)23(31)28(21)19-14-8-7-13-18(19)25-20/h1-14H,15H2,(H2,24,25,26,30)
InChIKeyVIBOPLGOAIYGMR-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.36
Rot. Bonds4

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

1-benzyl-3-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)urea (PubChem CID 44586253) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-benzyl-3-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)urea
PubChem CID44586253
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name1-benzyl-3-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)urea
SMILESO=C(NCc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIInChI=1S/C23H18N6O2/c30-22(24-15-16-9-3-1-4-10-16)26-20-21-27-29(17-11-5-2-6-12-17)23(31)28(21)19-14-8-7-13-18(19)25-20/h1-14H,15H2,(H2,24,25,26,30)
InChIKeyVIBOPLGOAIYGMR-UHFFFAOYSA-N
XLogP3.36
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)urea (CID 44586253) is 1-benzyl-3-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)urea is O=C(NCc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12.
What is the InChIKey of 1-benzyl-3-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)urea?
The InChIKey is VIBOPLGOAIYGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2/c30-22(24-15-16-9-3-1-4-10-16)26-20-21-27-29(17-11-5-2-6-12-17)23(31)28(21)19-14-8-7-13-18(19)25-20/h1-14H,15H2,(H2,24,25,26,30).
What are the key properties of 1-benzyl-3-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)urea?
1-benzyl-3-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)urea has a molecular weight of 410.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)urea is sourced from PubChem (CID 44586253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).