5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H26N6O — CID 156907791

IUPAC5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)C1=C(c2ccc(N3CCNCC3)cc2)NC2NCNN2C1=O
InChIInChI=1S/C18H26N6O/c1-12(2)15-16(22-18-20-11-21-24(18)17(15)25)13-3-5-14(6-4-13)23-9-7-19-8-10-23/h3-6,12,18-22H,7-11H2,1-2H3
InChIKeyIVZLZMIQYDPOIM-UHFFFAOYSA-N
MW342.45 g/mol
LogP0.24
Rot. Bonds3

About 5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 156907791) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID156907791
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)C1=C(c2ccc(N3CCNCC3)cc2)NC2NCNN2C1=O
InChIInChI=1S/C18H26N6O/c1-12(2)15-16(22-18-20-11-21-24(18)17(15)25)13-3-5-14(6-4-13)23-9-7-19-8-10-23/h3-6,12,18-22H,7-11H2,1-2H3
InChIKeyIVZLZMIQYDPOIM-UHFFFAOYSA-N
XLogP0.24
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 156907791) is 5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)C1=C(c2ccc(N3CCNCC3)cc2)NC2NCNN2C1=O.
What is the InChIKey of 5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IVZLZMIQYDPOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-12(2)15-16(22-18-20-11-21-24(18)17(15)25)13-3-5-14(6-4-13)23-9-7-19-8-10-23/h3-6,12,18-22H,7-11H2,1-2H3.
What are the key properties of 5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 342.45 g/mol, XLogP of 0.24, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-piperazin-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 156907791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).