1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione

C17H28N4O2 — CID 46994542

IUPAC1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione
SMILESCCCCc1cn(C2CCN(C(=O)C(=O)CC(C)C)CC2)nn1
InChIInChI=1S/C17H28N4O2/c1-4-5-6-14-12-21(19-18-14)15-7-9-20(10-8-15)17(23)16(22)11-13(2)3/h12-13,15H,4-11H2,1-3H3
InChIKeyVFIKRWXHUQBZOP-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.40
Rot. Bonds7

About 1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione

1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione (PubChem CID 46994542) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione.

Molecular Properties

Compound Name1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione
PubChem CID46994542
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione
SMILESCCCCc1cn(C2CCN(C(=O)C(=O)CC(C)C)CC2)nn1
InChIInChI=1S/C17H28N4O2/c1-4-5-6-14-12-21(19-18-14)15-7-9-20(10-8-15)17(23)16(22)11-13(2)3/h12-13,15H,4-11H2,1-3H3
InChIKeyVFIKRWXHUQBZOP-UHFFFAOYSA-N
XLogP2.40
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-butyltriazol-1-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 31105407
N-[4-methyl-1-oxo-1-[4-(4-propyltriazol-1-yl)piperidin-1-yl]pentan-2-yl]acetamide
CID 75259177
1-(5-methylhexan-2-yl)-4-(4-propyltriazol-1-yl)piperidine
CID 46991942
(2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid
CID 56720914
trans-(1R,2R)-2-(4-butyltriazol-1-yl)cyclohexan-1-ol
CID 101445678
4-[4-(1,4-diazepan-1-ylmethyl)triazol-1-yl]-N-[(2R)-3-methylbutan-2-yl]piperidine-1-carboxamide
CID 30882220
[(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 171687025
1-[4-[4-[(2,2-dimethylmorpholin-4-yl)methyl]triazol-1-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 46982570
1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 46996456
(2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine
CID 95046771
4-[1-(4-ethylcyclohexyl)triazol-4-yl]butan-1-amine
CID 113424708
(3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone
CID 45186032

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione?
The IUPAC name of 1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione (CID 46994542) is 1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione.
What is the SMILES notation for 1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione?
The canonical SMILES for 1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione is CCCCc1cn(C2CCN(C(=O)C(=O)CC(C)C)CC2)nn1.
What is the InChIKey of 1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione?
The InChIKey is VFIKRWXHUQBZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-4-5-6-14-12-21(19-18-14)15-7-9-20(10-8-15)17(23)16(22)11-13(2)3/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione?
1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione has a molecular weight of 320.44 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione is sourced from PubChem (CID 46994542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).