3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide

C22H14IN5O2 — CID 44586054

IUPAC3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide
SMILESO=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1cccc(I)c1
InChIInChI=1S/C22H14IN5O2/c23-15-8-6-7-14(13-15)21(29)25-19-20-26-28(16-9-2-1-3-10-16)22(30)27(20)18-12-5-4-11-17(18)24-19/h1-13H,(H,24,25,29)
InChIKeyAUKCJGDVUGSSLX-UHFFFAOYSA-N
MW507.29 g/mol
LogP3.89
Rot. Bonds3

About 3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide

3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide (PubChem CID 44586054) has the molecular formula C22H14IN5O2 and a molecular weight of 507.29 g/mol. Its IUPAC name is 3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide.

Molecular Properties

Compound Name3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide
PubChem CID44586054
Molecular FormulaC22H14IN5O2
Molecular Weight507.29 g/mol
Exact Mass507.02
IUPAC Name3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide
SMILESO=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1cccc(I)c1
InChIInChI=1S/C22H14IN5O2/c23-15-8-6-7-14(13-15)21(29)25-19-20-26-28(16-9-2-1-3-10-16)22(30)27(20)18-12-5-4-11-17(18)24-19/h1-13H,(H,24,25,29)
InChIKeyAUKCJGDVUGSSLX-UHFFFAOYSA-N
XLogP3.89
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide?
The IUPAC name of 3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide (CID 44586054) is 3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide.
What is the SMILES notation for 3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide?
The canonical SMILES for 3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide is O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1cccc(I)c1.
What is the InChIKey of 3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide?
The InChIKey is AUKCJGDVUGSSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14IN5O2/c23-15-8-6-7-14(13-15)21(29)25-19-20-26-28(16-9-2-1-3-10-16)22(30)27(20)18-12-5-4-11-17(18)24-19/h1-13H,(H,24,25,29).
What are the key properties of 3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide?
3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide has a molecular weight of 507.29 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide is sourced from PubChem (CID 44586054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).