5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one

C16H23N7O — CID 167652665

IUPAC5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one
SMILESCC(=O)CCCn1cc(CN2CCN(c3ncccn3)CC2)nn1
InChIInChI=1S/C16H23N7O/c1-14(24)4-2-7-23-13-15(19-20-23)12-21-8-10-22(11-9-21)16-17-5-3-6-18-16/h3,5-6,13H,2,4,7-12H2,1H3
InChIKeyQUKRIVBFDDEHSD-UHFFFAOYSA-N
MW329.41 g/mol
LogP0.76
Rot. Bonds7

About 5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one

5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one (PubChem CID 167652665) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is 5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one.

Molecular Properties

Compound Name5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one
PubChem CID167652665
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one
SMILESCC(=O)CCCn1cc(CN2CCN(c3ncccn3)CC2)nn1
InChIInChI=1S/C16H23N7O/c1-14(24)4-2-7-23-13-15(19-20-23)12-21-8-10-22(11-9-21)16-17-5-3-6-18-16/h3,5-6,13H,2,4,7-12H2,1H3
InChIKeyQUKRIVBFDDEHSD-UHFFFAOYSA-N
XLogP0.76
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one?
The IUPAC name of 5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one (CID 167652665) is 5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one.
What is the SMILES notation for 5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one?
The canonical SMILES for 5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one is CC(=O)CCCn1cc(CN2CCN(c3ncccn3)CC2)nn1.
What is the InChIKey of 5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one?
The InChIKey is QUKRIVBFDDEHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O/c1-14(24)4-2-7-23-13-15(19-20-23)12-21-8-10-22(11-9-21)16-17-5-3-6-18-16/h3,5-6,13H,2,4,7-12H2,1H3.
What are the key properties of 5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one?
5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one has a molecular weight of 329.41 g/mol, XLogP of 0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one is sourced from PubChem (CID 167652665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).