1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one

C12H20N4O — CID 107061927

IUPAC1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one
SMILESCn1cc(CC(=O)CCC2CCCNC2)nn1
InChIInChI=1S/C12H20N4O/c1-16-9-11(14-15-16)7-12(17)5-4-10-3-2-6-13-8-10/h9-10,13H,2-8H2,1H3
InChIKeyKWABCUWWAZIFMX-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.71
Rot. Bonds5

About 1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one

1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one (PubChem CID 107061927) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one
PubChem CID107061927
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one
SMILESCn1cc(CC(=O)CCC2CCCNC2)nn1
InChIInChI=1S/C12H20N4O/c1-16-9-11(14-15-16)7-12(17)5-4-10-3-2-6-13-8-10/h9-10,13H,2-8H2,1H3
InChIKeyKWABCUWWAZIFMX-UHFFFAOYSA-N
XLogP0.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one
CID 107062450
1-cyclobutyl-3-(1-methyltriazol-4-yl)propan-2-one
CID 107063090
1-(1-ethylpyrazol-4-yl)-4-piperidin-3-ylbutan-2-one
CID 116562397
4-piperidin-3-yl-1-quinolin-2-ylbutan-2-one
CID 116562408
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one
CID 116562409
1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one
CID 116562297
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-piperidin-3-ylbutan-2-one
CID 116562249
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one
CID 116562412
1-(4-fluoro-2-methylphenyl)-4-piperidin-3-ylbutan-2-one
CID 114350384
N-(3-ethyl-1-methylpyrazol-4-yl)-3-piperidin-3-ylpropanamide
CID 107463133
1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one
CID 116562155
1-(1-methylpyrazol-4-yl)-2-piperidin-3-ylethanone
CID 116564116

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one?
The IUPAC name of 1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one (CID 107061927) is 1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one?
The canonical SMILES for 1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one is Cn1cc(CC(=O)CCC2CCCNC2)nn1.
What is the InChIKey of 1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one?
The InChIKey is KWABCUWWAZIFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-16-9-11(14-15-16)7-12(17)5-4-10-3-2-6-13-8-10/h9-10,13H,2-8H2,1H3.
What are the key properties of 1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one?
1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one has a molecular weight of 236.32 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one is sourced from PubChem (CID 107061927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).