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

C10H12N4O3 — CID 134100301

IUPAC5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one
SMILESCC1(C)NC(=O)N(c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C10H12N4O3/c1-10(2)11-9(15)13(12-10)7-4-3-5-8(6-7)14(16)17/h3-6,12H,1-2H3,(H,11,15)
InChIKeyJUJSEBZSVUTFCQ-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.37
Rot. Bonds2

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

5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one (PubChem CID 134100301) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one
PubChem CID134100301
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one
SMILESCC1(C)NC(=O)N(c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C10H12N4O3/c1-10(2)11-9(15)13(12-10)7-4-3-5-8(6-7)14(16)17/h3-6,12H,1-2H3,(H,11,15)
InChIKeyJUJSEBZSVUTFCQ-UHFFFAOYSA-N
XLogP1.37
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.37
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

1,2,4-Triazolidine-3,5-dione, 1-phenyl-
CID 95671
5-Methyl-5-(3-methyl-3-butenyl)-2-phenyl-1,2,4-triazolan-3-one
CID 2731672
Hydrazinecarboxamide, 2-(4-nitrophenyl)-N-phenyl-
CID 3488029
1-Amino-5-(3-nitroanilino)imidazolidine-2,4-dione
CID 90663678
1-(Azepan-1-yl)-3-(3-nitrophenyl)urea
CID 259429
1-(3-Nitrophenyl)-1,2,4-triazinan-3-one
CID 10513206
5,5-Diethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
CID 100601299
5,5-Dimethyl-2-phenyl-1,2,4-triazolidin-3-one
CID 2731669
1,2-Dihydro-1-(p-nitrophenyl)-5H-tetrazol-5-one
CID 135439253
1-amino-4-hydroxy-5-{3-nitroanilino}-1,3-dihydro-2H-imidazol-2-one
CID 23766282
1-(Dimethylamino)-3-(3-nitrophenyl)urea
CID 4281278
N-(2-fluoro-5-nitrophenyl)-3,6-dihydro-1(2H)-pyridazinecarboxamide
CID 10106948

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one?
The IUPAC name of 5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one (CID 134100301) is 5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one?
The canonical SMILES for 5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one is CC1(C)NC(=O)N(c2cccc([N+](=O)[O-])c2)N1.
What is the InChIKey of 5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one?
The InChIKey is JUJSEBZSVUTFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-10(2)11-9(15)13(12-10)7-4-3-5-8(6-7)14(16)17/h3-6,12H,1-2H3,(H,11,15).
What are the key properties of 5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one?
5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one has a molecular weight of 236.23 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one is sourced from PubChem (CID 134100301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).