1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one

C15H26N4O — CID 116562412

IUPAC1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one
SMILESCC(C)Cn1ncnc1CC(=O)CCC1CCCNC1
InChIInChI=1S/C15H26N4O/c1-12(2)10-19-15(17-11-18-19)8-14(20)6-5-13-4-3-7-16-9-13/h11-13,16H,3-10H2,1-2H3
InChIKeyNTBLFNVETYPPIG-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.83
Rot. Bonds7

About 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one

1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one (PubChem CID 116562412) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one
PubChem CID116562412
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one
SMILESCC(C)Cn1ncnc1CC(=O)CCC1CCCNC1
InChIInChI=1S/C15H26N4O/c1-12(2)10-19-15(17-11-18-19)8-14(20)6-5-13-4-3-7-16-9-13/h11-13,16H,3-10H2,1-2H3
InChIKeyNTBLFNVETYPPIG-UHFFFAOYSA-N
XLogP1.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106640259
3-[2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]piperidine
CID 62695306
6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116572141
1-(1-ethylpyrazol-4-yl)-4-piperidin-3-ylbutan-2-one
CID 116562397
1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one
CID 107061927
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one
CID 105110644
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one
CID 105110656
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
N,N-dimethyl-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine-2-carboxamide
CID 106780057
1-(2-ethylpyrrolidin-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 116608326
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one
CID 116562409

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one?
The IUPAC name of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one (CID 116562412) is 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one.
What is the SMILES notation for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one?
The canonical SMILES for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one is CC(C)Cn1ncnc1CC(=O)CCC1CCCNC1.
What is the InChIKey of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one?
The InChIKey is NTBLFNVETYPPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-12(2)10-19-15(17-11-18-19)8-14(20)6-5-13-4-3-7-16-9-13/h11-13,16H,3-10H2,1-2H3.
What are the key properties of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one?
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one has a molecular weight of 278.40 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one is sourced from PubChem (CID 116562412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).