8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C9H5N5O3 — CID 156536273

IUPAC8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1[nH]c2nncn2c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C9H5N5O3/c15-8-6-2-1-5(14(16)17)3-7(6)13-4-10-12-9(13)11-8/h1-4H,(H,11,12,15)
InChIKeyNWNASQCYFXXHGV-UHFFFAOYSA-N
MW231.17 g/mol
LogP0.48
Rot. Bonds1

About 8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 156536273) has the molecular formula C9H5N5O3 and a molecular weight of 231.17 g/mol. Its IUPAC name is 8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID156536273
Molecular FormulaC9H5N5O3
Molecular Weight231.17 g/mol
Exact Mass231.04
IUPAC Name8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1[nH]c2nncn2c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C9H5N5O3/c15-8-6-2-1-5(14(16)17)3-7(6)13-4-10-12-9(13)11-8/h1-4H,(H,11,12,15)
InChIKeyNWNASQCYFXXHGV-UHFFFAOYSA-N
XLogP0.48
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-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

N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536720
N-methyl-N-naphthalen-2-yl-8-nitro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537524
7-nitro-1H-quinazoline-2,4-dione
CID 3398113
6-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 4038142
5-nitro-1-phosphanyl-2H-indazol-3-one
CID 23570943
10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile
CID 10860531
ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate
CID 137098983
(3-chloro-6-nitroindazol-1-yl) acetate
CID 171137820
7-nitro-2-propyl-3H-quinazolin-4-one
CID 136743498
3,6-dinitro-1-phenylindazole
CID 13221052
1,4-dichloro-6-nitrophthalazine
CID 10800302
2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
CID 135932529

Frequently Asked Questions

What is the IUPAC name of 8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 156536273) is 8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1[nH]c2nncn2c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is NWNASQCYFXXHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N5O3/c15-8-6-2-1-5(14(16)17)3-7(6)13-4-10-12-9(13)11-8/h1-4H,(H,11,12,15).
What are the key properties of 8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 231.17 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 156536273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).