3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione

C17H12N4O2 — CID 135872932

IUPAC3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione
SMILESO=c1[nH]c2ccccc2c2nnc(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C17H12N4O2/c22-16-14(10-11-6-2-1-3-7-11)19-20-15-12-8-4-5-9-13(12)18-17(23)21(15)16/h1-9H,10H2,(H,18,23)
InChIKeyQZMYJDTVTKWNOF-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.52
Rot. Bonds2

About 3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione

3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione (PubChem CID 135872932) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione.

Molecular Properties

Compound Name3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione
PubChem CID135872932
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione
SMILESO=c1[nH]c2ccccc2c2nnc(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C17H12N4O2/c22-16-14(10-11-6-2-1-3-7-11)19-20-15-12-8-4-5-9-13(12)18-17(23)21(15)16/h1-9H,10H2,(H,18,23)
InChIKeyQZMYJDTVTKWNOF-UHFFFAOYSA-N
XLogP1.52
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione?
The IUPAC name of 3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione (CID 135872932) is 3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione.
What is the SMILES notation for 3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione?
The canonical SMILES for 3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione is O=c1[nH]c2ccccc2c2nnc(Cc3ccccc3)c(=O)n12.
What is the InChIKey of 3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione?
The InChIKey is QZMYJDTVTKWNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c22-16-14(10-11-6-2-1-3-7-11)19-20-15-12-8-4-5-9-13(12)18-17(23)21(15)16/h1-9H,10H2,(H,18,23).
What are the key properties of 3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione?
3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione has a molecular weight of 304.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione is sourced from PubChem (CID 135872932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).