9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C15H11N5O3 — CID 132819228

IUPAC9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCc2nc3ncnn3c(-c3cccc([N+](=O)[O-])c3)c21
InChIInChI=1S/C15H11N5O3/c21-12-6-2-5-11-13(12)14(19-15(18-11)16-8-17-19)9-3-1-4-10(7-9)20(22)23/h1,3-4,7-8H,2,5-6H2
InChIKeyOKMKCPHJSHIBFE-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.22
Rot. Bonds2

About 9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 132819228) has the molecular formula C15H11N5O3 and a molecular weight of 309.28 g/mol. Its IUPAC name is 9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID132819228
Molecular FormulaC15H11N5O3
Molecular Weight309.28 g/mol
Exact Mass309.09
IUPAC Name9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCc2nc3ncnn3c(-c3cccc([N+](=O)[O-])c3)c21
InChIInChI=1S/C15H11N5O3/c21-12-6-2-5-11-13(12)14(19-15(18-11)16-8-17-19)9-3-1-4-10(7-9)20(22)23/h1,3-4,7-8H,2,5-6H2
InChIKeyOKMKCPHJSHIBFE-UHFFFAOYSA-N
XLogP2.22
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.22
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'}

Analyze 9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 133350243
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66499017
2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 125450645
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66497839
4-[4-(3-nitrophenyl)pyrimidin-2-yl]morpholine
CID 66493906
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 86340080
3-(3-nitrophenyl)imidazo[1,2-b][1,2,4]triazine
CID 126571916
4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 142998023
2-(3-nitrophenyl)-6-pyrrolidin-1-ylpyridine
CID 59825455

Frequently Asked Questions

What is the IUPAC name of 9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 132819228) is 9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCc2nc3ncnn3c(-c3cccc([N+](=O)[O-])c3)c21.
What is the InChIKey of 9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is OKMKCPHJSHIBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O3/c21-12-6-2-5-11-13(12)14(19-15(18-11)16-8-17-19)9-3-1-4-10(7-9)20(22)23/h1,3-4,7-8H,2,5-6H2.
What are the key properties of 9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 309.28 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 132819228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).