2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one

C11H16N4O — CID 175405263

IUPAC2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one
SMILESCC(C)n1cc(C=C2CC(=O)CCN2)nn1
InChIInChI=1S/C11H16N4O/c1-8(2)15-7-10(13-14-15)5-9-6-11(16)3-4-12-9/h5,7-8,12H,3-4,6H2,1-2H3
InChIKeyUEDSQQLNVOCCSV-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.15
Rot. Bonds2

About 2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one

2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one (PubChem CID 175405263) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one
PubChem CID175405263
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one
SMILESCC(C)n1cc(C=C2CC(=O)CCN2)nn1
InChIInChI=1S/C11H16N4O/c1-8(2)15-7-10(13-14-15)5-9-6-11(16)3-4-12-9/h5,7-8,12H,3-4,6H2,1-2H3
InChIKeyUEDSQQLNVOCCSV-UHFFFAOYSA-N
XLogP1.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one?
The IUPAC name of 2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one (CID 175405263) is 2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one.
What is the SMILES notation for 2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one?
The canonical SMILES for 2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one is CC(C)n1cc(C=C2CC(=O)CCN2)nn1.
What is the InChIKey of 2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one?
The InChIKey is UEDSQQLNVOCCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-8(2)15-7-10(13-14-15)5-9-6-11(16)3-4-12-9/h5,7-8,12H,3-4,6H2,1-2H3.
What are the key properties of 2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one?
2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one has a molecular weight of 220.28 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one is sourced from PubChem (CID 175405263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).