1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one

C18H25N5O2 — CID 46990142

IUPAC1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCC(C)(O)c1cn(C2CCN(C(=O)CCc3ccncc3)CC2)nn1
InChIInChI=1S/C18H25N5O2/c1-18(2,25)16-13-23(21-20-16)15-7-11-22(12-8-15)17(24)4-3-14-5-9-19-10-6-14/h5-6,9-10,13,15,25H,3-4,7-8,11-12H2,1-2H3
InChIKeyAKLYUPKGOXQGPU-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.70
Rot. Bonds5

About 1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one

1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 46990142) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID46990142
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCC(C)(O)c1cn(C2CCN(C(=O)CCc3ccncc3)CC2)nn1
InChIInChI=1S/C18H25N5O2/c1-18(2,25)16-13-23(21-20-16)15-7-11-22(12-8-15)17(24)4-3-14-5-9-19-10-6-14/h5-6,9-10,13,15,25H,3-4,7-8,11-12H2,1-2H3
InChIKeyAKLYUPKGOXQGPU-UHFFFAOYSA-N
XLogP1.70
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one (CID 46990142) is 1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one is CC(C)(O)c1cn(C2CCN(C(=O)CCc3ccncc3)CC2)nn1.
What is the InChIKey of 1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is AKLYUPKGOXQGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-18(2,25)16-13-23(21-20-16)15-7-11-22(12-8-15)17(24)4-3-14-5-9-19-10-6-14/h5-6,9-10,13,15,25H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?
1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 343.43 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 46990142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).