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

C17H13N5O4 — CID 10315919

IUPAC2-acetyl-4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one
SMILESCC(=O)n1nc(-c2ccccc2)n(/N=C/c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C17H13N5O4/c1-12(23)20-17(24)21(16(19-20)14-5-3-2-4-6-14)18-11-13-7-9-15(10-8-13)22(25)26/h2-11H,1H3/b18-11+
InChIKeyIDYYRUJTFMFPBN-WOJGMQOQSA-N
MW351.32 g/mol
LogP2.16
Rot. Bonds4

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

2-acetyl-4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one (PubChem CID 10315919) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-acetyl-4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-acetyl-4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one
PubChem CID10315919
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC Name2-acetyl-4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one
SMILESCC(=O)n1nc(-c2ccccc2)n(/N=C/c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C17H13N5O4/c1-12(23)20-17(24)21(16(19-20)14-5-3-2-4-6-14)18-11-13-7-9-15(10-8-13)22(25)26/h2-11H,1H3/b18-11+
InChIKeyIDYYRUJTFMFPBN-WOJGMQOQSA-N
XLogP2.16
TPSA112.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-acetyl-4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one (CID 10315919) is 2-acetyl-4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-acetyl-4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-acetyl-4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one is CC(=O)n1nc(-c2ccccc2)n(/N=C/c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 2-acetyl-4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one?
The InChIKey is IDYYRUJTFMFPBN-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H13N5O4/c1-12(23)20-17(24)21(16(19-20)14-5-3-2-4-6-14)18-11-13-7-9-15(10-8-13)22(25)26/h2-11H,1H3/b18-11+.
What are the key properties of 2-acetyl-4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one?
2-acetyl-4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one has a molecular weight of 351.32 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 10315919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).