1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole

C18H11N5O3 — CID 1284656

IUPAC1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccco3)n3c4ccccc4nc23)cc1
InChIInChI=1S/C18H11N5O3/c24-23(25)13-9-7-12(8-10-13)22-18-19-14-4-1-2-5-15(14)21(18)17(20-22)16-6-3-11-26-16/h1-11H
InChIKeyWQVSKIUKTNLFRQ-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.84
Rot. Bonds3

About 1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole

1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 1284656) has the molecular formula C18H11N5O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID1284656
Molecular FormulaC18H11N5O3
Molecular Weight345.32 g/mol
Exact Mass345.09
IUPAC Name1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccco3)n3c4ccccc4nc23)cc1
InChIInChI=1S/C18H11N5O3/c24-23(25)13-9-7-12(8-10-13)22-18-19-14-4-1-2-5-15(14)21(18)17(20-22)16-6-3-11-26-16/h1-11H
InChIKeyWQVSKIUKTNLFRQ-UHFFFAOYSA-N
XLogP3.84
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.84
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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Related Compounds

3-phenyl-1-(3-phenyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)-[1,2,4]triazolo[4,3-a]benzimidazole
CID 11236662
1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone
CID 167530496
1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 15210815
3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4897254
N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide
CID 11533655
ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole
CID 91362778
3-(4-methylphenyl)-1-(4-nitrophenyl)indazole
CID 10215228
2-[2-(4-nitrophenyl)benzimidazol-1-yl]ethanol
CID 82149303
[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 3470486
2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid
CID 82144952
3-(furan-2-yl)-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]pyrazole-5-carboxamide
CID 1053683
(4-ethylpiperazin-1-yl)-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone
CID 1053696

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole (CID 1284656) is 1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole is O=[N+]([O-])c1ccc(-n2nc(-c3ccco3)n3c4ccccc4nc23)cc1.
What is the InChIKey of 1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is WQVSKIUKTNLFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O3/c24-23(25)13-9-7-12(8-10-13)22-18-19-14-4-1-2-5-15(14)21(18)17(20-22)16-6-3-11-26-16/h1-11H.
What are the key properties of 1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole?
1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 345.32 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 1284656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).