1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C26H31N6O2+ — CID 2620770

About 1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2620770) has the molecular formula C26H31N6O2+ and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 2620770
• Molecular Formula: C26H31N6O2+
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.25
• IUPAC Name: 1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CC(C)CCn1c(=O)c2ccccc2n2c(C[NH+]3CCN(C(=O)c4ccccc4)CC3)nnc12
• InChI: InChI=1S/C26H30N6O2/c1-19(2)12-13-31-25(34)21-10-6-7-11-22(21)32-23(27-28-26(31)32)18-29-14-16-30(17-15-29)24(33)20-8-4-3-5-9-20/h3-11,19H,12-18H2,1-2H3/p+1
• InChIKey: XGAQPWCWIAUTDB-UHFFFAOYSA-O
• XLogP: 1.63
• TPSA: 76.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2620770) is 1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)CCn1c(=O)c2ccccc2n2c(C[NH+]3CCN(C(=O)c4ccccc4)CC3)nnc12.

What is the InChIKey of 1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is XGAQPWCWIAUTDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30N6O2/c1-19(2)12-13-31-25(34)21-10-6-7-11-22(21)32-23(27-28-26(31)32)18-29-14-16-30(17-15-29)24(33)20-8-4-3-5-9-20/h3-11,19H,12-18H2,1-2H3/p+1.

What are the key properties of 1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 459.57 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2620770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).