1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C17H13N5O3 — CID 15210815

IUPAC1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc(=O)c3ccccc3n12
InChIInChI=1S/C17H13N5O3/c1-2-15-19-21(11-7-9-12(10-8-11)22(24)25)17-18-16(23)13-5-3-4-6-14(13)20(15)17/h3-10H,2H2,1H3
InChIKeyORLXOWFPNBIXEA-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.50
Rot. Bonds3

About 1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 15210815) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID15210815
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc(=O)c3ccccc3n12
InChIInChI=1S/C17H13N5O3/c1-2-15-19-21(11-7-9-12(10-8-11)22(24)25)17-18-16(23)13-5-3-4-6-14(13)20(15)17/h3-10H,2H2,1H3
InChIKeyORLXOWFPNBIXEA-UHFFFAOYSA-N
XLogP2.50
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.50
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

3-(4-methylphenyl)-1-(4-nitrophenyl)indazole
CID 10215228
1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole
CID 1284656
3-nitro-9-(4-nitrophenyl)carbazole
CID 23847398
3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole
CID 14962540
5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 10066953
1-ethyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 12957684
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55503074
1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one
CID 171484516
4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one
CID 71358092
2-(4-nitrophenyl)-4-propylimidazo[1,2-a]benzimidazole
CID 780051
N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide
CID 11533655
9-ethyl-3-(4-nitrophenyl)sulfonylcarbazole
CID 134312293

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 15210815) is 1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc(=O)c3ccccc3n12.
What is the InChIKey of 1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is ORLXOWFPNBIXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-2-15-19-21(11-7-9-12(10-8-11)22(24)25)17-18-16(23)13-5-3-4-6-14(13)20(15)17/h3-10H,2H2,1H3.
What are the key properties of 1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 335.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 15210815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).