1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H24N6O2 — CID 55382365

IUPAC1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccc(N2CCN(Cc3nnc4n(C)c(=O)c5ccccc5n34)CC2)cc1
InChIInChI=1S/C22H24N6O2/c1-25-21(29)18-5-3-4-6-19(18)28-20(23-24-22(25)28)15-26-11-13-27(14-12-26)16-7-9-17(30-2)10-8-16/h3-10H,11-15H2,1-2H3
InChIKeyFVEQKKPLKLXWJX-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.91
Rot. Bonds4

About 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55382365) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID55382365
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccc(N2CCN(Cc3nnc4n(C)c(=O)c5ccccc5n34)CC2)cc1
InChIInChI=1S/C22H24N6O2/c1-25-21(29)18-5-3-4-6-19(18)28-20(23-24-22(25)28)15-26-11-13-27(14-12-26)16-7-9-17(30-2)10-8-16/h3-10H,11-15H2,1-2H3
InChIKeyFVEQKKPLKLXWJX-UHFFFAOYSA-N
XLogP1.91
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 55382365) is 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1ccc(N2CCN(Cc3nnc4n(C)c(=O)c5ccccc5n34)CC2)cc1.
What is the InChIKey of 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is FVEQKKPLKLXWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-25-21(29)18-5-3-4-6-19(18)28-20(23-24-22(25)28)15-26-11-13-27(14-12-26)16-7-9-17(30-2)10-8-16/h3-10H,11-15H2,1-2H3.
What are the key properties of 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 404.47 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55382365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).