2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline

C28H18N6O2 — CID 19616447

IUPAC2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline
SMILESO=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1-n1c(-c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C28H18N6O2/c35-34(36)26-17-21(24-18-29-22-13-7-8-14-23(22)30-24)15-16-25(26)33-27(19-9-3-1-4-10-19)31-32-28(33)20-11-5-2-6-12-20/h1-18H
InChIKeyAAKITKFZSFQJEK-UHFFFAOYSA-N
MW470.49 g/mol
LogP6.12
Rot. Bonds5

About 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline

2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline (PubChem CID 19616447) has the molecular formula C28H18N6O2 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline.

Molecular Properties

Compound Name2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline
PubChem CID19616447
Molecular FormulaC28H18N6O2
Molecular Weight470.49 g/mol
Exact Mass470.15
IUPAC Name2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline
SMILESO=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1-n1c(-c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C28H18N6O2/c35-34(36)26-17-21(24-18-29-22-13-7-8-14-23(22)30-24)15-16-25(26)33-27(19-9-3-1-4-10-19)31-32-28(33)20-11-5-2-6-12-20/h1-18H
InChIKeyAAKITKFZSFQJEK-UHFFFAOYSA-N
XLogP6.12
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline?
The IUPAC name of 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline (CID 19616447) is 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline.
What is the SMILES notation for 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline?
The canonical SMILES for 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline is O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1-n1c(-c2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline?
The InChIKey is AAKITKFZSFQJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N6O2/c35-34(36)26-17-21(24-18-29-22-13-7-8-14-23(22)30-24)15-16-25(26)33-27(19-9-3-1-4-10-19)31-32-28(33)20-11-5-2-6-12-20/h1-18H.
What are the key properties of 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline?
2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline has a molecular weight of 470.49 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline is sourced from PubChem (CID 19616447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).