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

C22H23ClN6O — CID 39975394

IUPAC1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CN3CCN(c4ccccc4Cl)CC3)nnc12
InChIInChI=1S/C22H23ClN6O/c1-2-28-21(30)16-7-3-5-9-18(16)29-20(24-25-22(28)29)15-26-11-13-27(14-12-26)19-10-6-4-8-17(19)23/h3-10H,2,11-15H2,1H3
InChIKeyHPZVWZHIDLBPHK-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.04
Rot. Bonds4

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

1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 39975394) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID39975394
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC Name1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CN3CCN(c4ccccc4Cl)CC3)nnc12
InChIInChI=1S/C22H23ClN6O/c1-2-28-21(30)16-7-3-5-9-18(16)29-20(24-25-22(28)29)15-26-11-13-27(14-12-26)19-10-6-4-8-17(19)23/h3-10H,2,11-15H2,1H3
InChIKeyHPZVWZHIDLBPHK-UHFFFAOYSA-N
XLogP3.04
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 34916791
4-ethyl-1-[(3-hydroxypiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 110879145
1-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 120775237
4-ethyl-1-[[3-(methylamino)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 119919143
4-ethyl-1-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 78814768
1-[[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 86879443
4-ethyl-1-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 78836483
1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55481603
4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 127410058
4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 129488496
4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51224826
1-[(2-chloro-4-methylanilino)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51224894

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 39975394) is 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(=O)c2ccccc2n2c(CN3CCN(c4ccccc4Cl)CC3)nnc12.
What is the InChIKey of 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is HPZVWZHIDLBPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c1-2-28-21(30)16-7-3-5-9-18(16)29-20(24-25-22(28)29)15-26-11-13-27(14-12-26)19-10-6-4-8-17(19)23/h3-10H,2,11-15H2,1H3.
What are the key properties of 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 422.92 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 39975394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).