2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one

C15H11N5O5 — CID 54611520

IUPAC2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one
SMILESCC(=O)n1nc(-c2ccccc2)n(/N=C/c2ccc([N+](=O)[O-])o2)c1=O
InChIInChI=1S/C15H11N5O5/c1-10(21)18-15(22)19(14(17-18)11-5-3-2-4-6-11)16-9-12-7-8-13(25-12)20(23)24/h2-9H,1H3/b16-9+
InChIKeyGWMZOONGOAXEDY-CXUHLZMHSA-N
MW341.28 g/mol
LogP1.76
Rot. Bonds4

About 2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one

2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one (PubChem CID 54611520) has the molecular formula C15H11N5O5 and a molecular weight of 341.28 g/mol. Its IUPAC name is 2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one
PubChem CID54611520
Molecular FormulaC15H11N5O5
Molecular Weight341.28 g/mol
Exact Mass341.08
IUPAC Name2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one
SMILESCC(=O)n1nc(-c2ccccc2)n(/N=C/c2ccc([N+](=O)[O-])o2)c1=O
InChIInChI=1S/C15H11N5O5/c1-10(21)18-15(22)19(14(17-18)11-5-3-2-4-6-11)16-9-12-7-8-13(25-12)20(23)24/h2-9H,1H3/b16-9+
InChIKeyGWMZOONGOAXEDY-CXUHLZMHSA-N
XLogP1.76
TPSA125.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one
CID 177427445
3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one
CID 56696596
propyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate
CID 13435546
3-[(5-nitrofuran-2-yl)methylideneamino]-N,4-diphenyl-1,3-thiazol-2-imine
CID 23908093
1-(5-nitrofuran-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)methanimine
CID 23967821
N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 23818844
N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine
CID 23818633
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6910728
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
(Z)-N-(5,6-dimethylbenzimidazol-1-yl)-1-(5-nitrofuran-2-yl)methanimine
CID 5413544
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine
CID 9244516
1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone
CID 5378872

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one (CID 54611520) is 2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one is CC(=O)n1nc(-c2ccccc2)n(/N=C/c2ccc([N+](=O)[O-])o2)c1=O.
What is the InChIKey of 2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one?
The InChIKey is GWMZOONGOAXEDY-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H11N5O5/c1-10(21)18-15(22)19(14(17-18)11-5-3-2-4-6-11)16-9-12-7-8-13(25-12)20(23)24/h2-9H,1H3/b16-9+.
What are the key properties of 2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one?
2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one has a molecular weight of 341.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 54611520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).