2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C24H23ClN6O2 — CID 95919932

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1ccc(N2CCN(c3nccn4c(=O)n(CC(=O)c5ccc(Cl)cc5)nc34)CC2)cc1
InChIInChI=1S/C24H23ClN6O2/c1-17-2-8-20(9-3-17)28-12-14-29(15-13-28)22-23-27-31(24(33)30(23)11-10-26-22)16-21(32)18-4-6-19(25)7-5-18/h2-11H,12-16H2,1H3
InChIKeyFMPPNKGTTJARJJ-UHFFFAOYSA-N
MW462.94 g/mol
LogP3.06
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 95919932) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID95919932
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1ccc(N2CCN(c3nccn4c(=O)n(CC(=O)c5ccc(Cl)cc5)nc34)CC2)cc1
InChIInChI=1S/C24H23ClN6O2/c1-17-2-8-20(9-3-17)28-12-14-29(15-13-28)22-23-27-31(24(33)30(23)11-10-26-22)16-21(32)18-4-6-19(25)7-5-18/h2-11H,12-16H2,1H3
InChIKeyFMPPNKGTTJARJJ-UHFFFAOYSA-N
XLogP3.06
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 95919932) is 2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cc1ccc(N2CCN(c3nccn4c(=O)n(CC(=O)c5ccc(Cl)cc5)nc34)CC2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is FMPPNKGTTJARJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-17-2-8-20(9-3-17)28-12-14-29(15-13-28)22-23-27-31(24(33)30(23)11-10-26-22)16-21(32)18-4-6-19(25)7-5-18/h2-11H,12-16H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 462.94 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]-8-[4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 95919932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).