5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one

C14H12N4O3 — CID 167840549

IUPAC5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one
SMILESO=C1NC(c2cccc([N+](=O)[O-])c2)N(c2ccccc2)N1
InChIInChI=1S/C14H12N4O3/c19-14-15-13(10-5-4-8-12(9-10)18(20)21)17(16-14)11-6-2-1-3-7-11/h1-9,13H,(H2,15,16,19)
InChIKeyNJCHOBUPIWOOCK-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.33
Rot. Bonds3

About 5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one

5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one (PubChem CID 167840549) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one
PubChem CID167840549
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one
SMILESO=C1NC(c2cccc([N+](=O)[O-])c2)N(c2ccccc2)N1
InChIInChI=1S/C14H12N4O3/c19-14-15-13(10-5-4-8-12(9-10)18(20)21)17(16-14)11-6-2-1-3-7-11/h1-9,13H,(H2,15,16,19)
InChIKeyNJCHOBUPIWOOCK-UHFFFAOYSA-N
XLogP2.33
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-nitrophenyl)-1-phenylimidazolidine
CID 100951360
(3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one
CID 102287574
3-hydroxy-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2872744
1-methyl-2-(3-nitrophenyl)-2,3-dihydroquinazolin-4-one
CID 14920471
3-(4-fluorophenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2857755
(2R)-3-cyclopropyl-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 29429467
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794
(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51579929
2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 4789027
(2R)-3-(4-morpholin-4-ylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 41064449
(2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 1104815
(2R)-3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 1249461

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one?
The IUPAC name of 5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one (CID 167840549) is 5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one is O=C1NC(c2cccc([N+](=O)[O-])c2)N(c2ccccc2)N1.
What is the InChIKey of 5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one?
The InChIKey is NJCHOBUPIWOOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c19-14-15-13(10-5-4-8-12(9-10)18(20)21)17(16-14)11-6-2-1-3-7-11/h1-9,13H,(H2,15,16,19).
What are the key properties of 5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one?
5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one has a molecular weight of 284.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 167840549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).