2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde

C16H18N4O2 — CID 175609002

IUPAC2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde
SMILESO=CC(=O)C1CCC(C(c2ccccc2)c2cn[nH]n2)CN1
InChIInChI=1S/C16H18N4O2/c21-10-15(22)13-7-6-12(8-17-13)16(14-9-18-20-19-14)11-4-2-1-3-5-11/h1-5,9-10,12-13,16-17H,6-8H2,(H,18,19,20)
InChIKeyPXJGEKSOGSVTTL-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.07
Rot. Bonds5

About 2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde

2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde (PubChem CID 175609002) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde
PubChem CID175609002
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde
SMILESO=CC(=O)C1CCC(C(c2ccccc2)c2cn[nH]n2)CN1
InChIInChI=1S/C16H18N4O2/c21-10-15(22)13-7-6-12(8-17-13)16(14-9-18-20-19-14)11-4-2-1-3-5-11/h1-5,9-10,12-13,16-17H,6-8H2,(H,18,19,20)
InChIKeyPXJGEKSOGSVTTL-UHFFFAOYSA-N
XLogP1.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde?
The IUPAC name of 2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde (CID 175609002) is 2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde.
What is the SMILES notation for 2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde?
The canonical SMILES for 2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde is O=CC(=O)C1CCC(C(c2ccccc2)c2cn[nH]n2)CN1.
What is the InChIKey of 2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde?
The InChIKey is PXJGEKSOGSVTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-10-15(22)13-7-6-12(8-17-13)16(14-9-18-20-19-14)11-4-2-1-3-5-11/h1-5,9-10,12-13,16-17H,6-8H2,(H,18,19,20).
What are the key properties of 2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde?
2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde has a molecular weight of 298.35 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[5-[phenyl(2H-triazol-4-yl)methyl]piperidin-2-yl]acetaldehyde is sourced from PubChem (CID 175609002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).