1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one

C11H16N4O — CID 154843156

IUPAC1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1Cn1ccnn1
InChIInChI=1S/C11H16N4O/c1-2-11(16)15-7-4-3-5-10(15)9-14-8-6-12-13-14/h2,6,8,10H,1,3-5,7,9H2
InChIKeyXVXZDSFOVSOFNL-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.85
Rot. Bonds3

About 1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one

1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 154843156) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID154843156
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1Cn1ccnn1
InChIInChI=1S/C11H16N4O/c1-2-11(16)15-7-4-3-5-10(15)9-14-8-6-12-13-14/h2,6,8,10H,1,3-5,7,9H2
InChIKeyXVXZDSFOVSOFNL-UHFFFAOYSA-N
XLogP0.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one (CID 154843156) is 1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCC1Cn1ccnn1.
What is the InChIKey of 1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is XVXZDSFOVSOFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-2-11(16)15-7-4-3-5-10(15)9-14-8-6-12-13-14/h2,6,8,10H,1,3-5,7,9H2.
What are the key properties of 1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 220.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154843156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).