1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone

C16H26N4O3 — CID 128980595

IUPAC1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone
SMILESCC1CCC(OCC(=O)N2CCCC(O)(c3cn[nH]n3)C2)CC1
InChIInChI=1S/C16H26N4O3/c1-12-3-5-13(6-4-12)23-10-15(21)20-8-2-7-16(22,11-20)14-9-17-19-18-14/h9,12-13,22H,2-8,10-11H2,1H3,(H,17,18,19)
InChIKeyJKZCEQIBRRXHGF-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.21
Rot. Bonds4

About 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone

1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone (PubChem CID 128980595) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone.

Molecular Properties

Compound Name1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone
PubChem CID128980595
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone
SMILESCC1CCC(OCC(=O)N2CCCC(O)(c3cn[nH]n3)C2)CC1
InChIInChI=1S/C16H26N4O3/c1-12-3-5-13(6-4-12)23-10-15(21)20-8-2-7-16(22,11-20)14-9-17-19-18-14/h9,12-13,22H,2-8,10-11H2,1H3,(H,17,18,19)
InChIKeyJKZCEQIBRRXHGF-UHFFFAOYSA-N
XLogP1.21
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone?
The IUPAC name of 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone (CID 128980595) is 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone.
What is the SMILES notation for 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone?
The canonical SMILES for 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone is CC1CCC(OCC(=O)N2CCCC(O)(c3cn[nH]n3)C2)CC1.
What is the InChIKey of 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone?
The InChIKey is JKZCEQIBRRXHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-12-3-5-13(6-4-12)23-10-15(21)20-8-2-7-16(22,11-20)14-9-17-19-18-14/h9,12-13,22H,2-8,10-11H2,1H3,(H,17,18,19).
What are the key properties of 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone?
1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone has a molecular weight of 322.41 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(4-methylcyclohexyl)oxyethanone is sourced from PubChem (CID 128980595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).