4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline

C17H11N5O2 — CID 42599951

IUPAC4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESO=[N+]([O-])c1cccc(/C=C/c2nc3ccccc3n3cnnc23)c1
InChIInChI=1S/C17H11N5O2/c23-22(24)13-5-3-4-12(10-13)8-9-15-17-20-18-11-21(17)16-7-2-1-6-14(16)19-15/h1-11H/b9-8+
InChIKeySOCVISUZGMFOMZ-CMDGGOBGSA-N
MW317.31 g/mol
LogP3.36
Rot. Bonds3

About 4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline

4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 42599951) has the molecular formula C17H11N5O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID42599951
Molecular FormulaC17H11N5O2
Molecular Weight317.31 g/mol
Exact Mass317.09
IUPAC Name4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESO=[N+]([O-])c1cccc(/C=C/c2nc3ccccc3n3cnnc23)c1
InChIInChI=1S/C17H11N5O2/c23-22(24)13-5-3-4-12(10-13)8-9-15-17-20-18-11-21(17)16-7-2-1-6-14(16)19-15/h1-11H/b9-8+
InChIKeySOCVISUZGMFOMZ-CMDGGOBGSA-N
XLogP3.36
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 5298402
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
4-[(E)-2-(3-nitrophenyl)ethenyl]cinnoline
CID 21118397
2-(4-bromophenoxy)-3-[(Z)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 19590601
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
3-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 6199001
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
3-ethyl-2-[2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 629407
2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride
CID 71966072
2-[(E)-2-(3-nitrophenyl)ethenyl]-3-[[(2R)-oxiran-2-yl]methoxy]quinoxaline
CID 51643668
(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8813971
2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 53304207

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline (CID 42599951) is 4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline is O=[N+]([O-])c1cccc(/C=C/c2nc3ccccc3n3cnnc23)c1.
What is the InChIKey of 4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is SOCVISUZGMFOMZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H11N5O2/c23-22(24)13-5-3-4-12(10-13)8-9-15-17-20-18-11-21(17)16-7-2-1-6-14(16)19-15/h1-11H/b9-8+.
What are the key properties of 4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 317.31 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 42599951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).