3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one

C17H12N4O4 — CID 541184

IUPAC3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one
SMILESCC(=O)c1nc(-c2ccccc2)c(=O)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H12N4O4/c1-11(22)16-18-15(12-5-3-2-4-6-12)17(23)20(19-16)13-7-9-14(10-8-13)21(24)25/h2-10H,1H3
InChIKeyGZUDBDUXBZCUEC-UHFFFAOYSA-N
MW336.31 g/mol
LogP2.41
Rot. Bonds4

About 3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one

3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one (PubChem CID 541184) has the molecular formula C17H12N4O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one
PubChem CID541184
Molecular FormulaC17H12N4O4
Molecular Weight336.31 g/mol
Exact Mass336.09
IUPAC Name3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one
SMILESCC(=O)c1nc(-c2ccccc2)c(=O)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H12N4O4/c1-11(22)16-18-15(12-5-3-2-4-6-12)17(23)20(19-16)13-7-9-14(10-8-13)21(24)25/h2-10H,1H3
InChIKeyGZUDBDUXBZCUEC-UHFFFAOYSA-N
XLogP2.41
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.41
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

2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid
CID 155927443
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 100975884
1-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 121001716
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182
3-(4-methylphenyl)-1-(4-nitrophenyl)indazole
CID 10215228
4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one
CID 71358092
N-(4-methylphenyl)-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 42758287
5-methyl-N-(4-nitrophenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19473299
4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile
CID 102139340
N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 7397683
1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
CID 13292324

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one?
The IUPAC name of 3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one (CID 541184) is 3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one.
What is the SMILES notation for 3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one?
The canonical SMILES for 3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one is CC(=O)c1nc(-c2ccccc2)c(=O)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one?
The InChIKey is GZUDBDUXBZCUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4/c1-11(22)16-18-15(12-5-3-2-4-6-12)17(23)20(19-16)13-7-9-14(10-8-13)21(24)25/h2-10H,1H3.
What are the key properties of 3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one?
3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one has a molecular weight of 336.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one is sourced from PubChem (CID 541184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).