4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione

C15H9N4O2+ — CID 78210382

IUPAC4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione
SMILESO=C1N=Nc2n(-c3ccccc3)c(=O)c3ccccc3[n+]21
InChIInChI=1S/C15H9N4O2/c20-13-11-8-4-5-9-12(11)19-14(16-17-15(19)21)18(13)10-6-2-1-3-7-10/h1-9H/q+1
InChIKeyQNAUBZVTXPAHHJ-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.34
Rot. Bonds1

About 4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione

4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione (PubChem CID 78210382) has the molecular formula C15H9N4O2+ and a molecular weight of 277.26 g/mol. Its IUPAC name is 4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione.

Molecular Properties

Compound Name4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione
PubChem CID78210382
Molecular FormulaC15H9N4O2+
Molecular Weight277.26 g/mol
Exact Mass277.07
IUPAC Name4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione
SMILESO=C1N=Nc2n(-c3ccccc3)c(=O)c3ccccc3[n+]21
InChIInChI=1S/C15H9N4O2/c20-13-11-8-4-5-9-12(11)19-14(16-17-15(19)21)18(13)10-6-2-1-3-7-10/h1-9H/q+1
InChIKeyQNAUBZVTXPAHHJ-UHFFFAOYSA-N
XLogP2.34
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-2-phenylisoquinolin-1-one;ethane
CID 165126064
6-phenyl-7H-indolo[2,3-c]isoquinolin-5-one
CID 177421647
1,3-diphenylphenanthro[9,10-d]imidazol-2-one
CID 12809593
7,17-diphenyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone
CID 10073329
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
6-(4-bromophenyl)benzo[d][2]benzazepine-5,7-dione
CID 2177103
4-hydroxy-3-[5-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)pentyl]-1-phenylquinolin-2-one
CID 110273136
2-ethyl-3-phenylquinazolin-4-one
CID 719985
1,3-diphenylbenzimidazol-2-one
CID 22323486
3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one
CID 739394
2-chloro-5-phenylpyrazino[2,3-c]isoquinolin-6-one
CID 146647879
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylindolo[2,3-c]isoquinolin-5-one
CID 155152609

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione?
The IUPAC name of 4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione (CID 78210382) is 4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione.
What is the SMILES notation for 4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione?
The canonical SMILES for 4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione is O=C1N=Nc2n(-c3ccccc3)c(=O)c3ccccc3[n+]21.
What is the InChIKey of 4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione?
The InChIKey is QNAUBZVTXPAHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N4O2/c20-13-11-8-4-5-9-12(11)19-14(16-17-15(19)21)18(13)10-6-2-1-3-7-10/h1-9H/q+1.
What are the key properties of 4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione?
4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione has a molecular weight of 277.26 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-1,5-dione is sourced from PubChem (CID 78210382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).