1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone

C21H18N6O4 — CID 162672714

IUPAC1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cn(CCn3c([N+](=O)[O-])cnc3/C=C/c3ccco3)nn2)cc1
InChIInChI=1S/C21H18N6O4/c1-15(28)16-4-6-17(7-5-16)19-14-25(24-23-19)10-11-26-20(22-13-21(26)27(29)30)9-8-18-3-2-12-31-18/h2-9,12-14H,10-11H2,1H3/b9-8+
InChIKeyPASKQGXQBYKSEI-CMDGGOBGSA-N
MW418.41 g/mol
LogP3.72
Rot. Bonds8

About 1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone

1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone (PubChem CID 162672714) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone
PubChem CID162672714
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cn(CCn3c([N+](=O)[O-])cnc3/C=C/c3ccco3)nn2)cc1
InChIInChI=1S/C21H18N6O4/c1-15(28)16-4-6-17(7-5-16)19-14-25(24-23-19)10-11-26-20(22-13-21(26)27(29)30)9-8-18-3-2-12-31-18/h2-9,12-14H,10-11H2,1H3/b9-8+
InChIKeyPASKQGXQBYKSEI-CMDGGOBGSA-N
XLogP3.72
TPSA121.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone (CID 162672714) is 1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone is CC(=O)c1ccc(-c2cn(CCn3c([N+](=O)[O-])cnc3/C=C/c3ccco3)nn2)cc1.
What is the InChIKey of 1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone?
The InChIKey is PASKQGXQBYKSEI-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H18N6O4/c1-15(28)16-4-6-17(7-5-16)19-14-25(24-23-19)10-11-26-20(22-13-21(26)27(29)30)9-8-18-3-2-12-31-18/h2-9,12-14H,10-11H2,1H3/b9-8+.
What are the key properties of 1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone?
1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone has a molecular weight of 418.41 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-[2-[(E)-2-(furan-2-yl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 162672714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).