3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one

C17H29N5O — CID 119883770

IUPAC3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCCC(Cn2cncn2)C1)C1CCNCC1
InChIInChI=1S/C17H29N5O/c1-14(16-4-6-18-7-5-16)9-17(23)21-8-2-3-15(10-21)11-22-13-19-12-20-22/h12-16,18H,2-11H2,1H3
InChIKeyYJNQZWNPFUFUGC-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.54
Rot. Bonds5

About 3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one

3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one (PubChem CID 119883770) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
PubChem CID119883770
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCCC(Cn2cncn2)C1)C1CCNCC1
InChIInChI=1S/C17H29N5O/c1-14(16-4-6-18-7-5-16)9-17(23)21-8-2-3-15(10-21)11-22-13-19-12-20-22/h12-16,18H,2-11H2,1H3
InChIKeyYJNQZWNPFUFUGC-UHFFFAOYSA-N
XLogP1.54
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119880860
1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119875753
1-[3-(methoxymethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119781766
2-pyrrolidin-2-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 119883778
(2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 124604413
1-[3-(ethoxymethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119786521
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
1-(4-ethylazepan-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119794906
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119883763
N-methyl-1-(3-piperidin-4-ylbutanoyl)piperidine-3-carboxamide
CID 119783440
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119859713
[(1S,2R)-2-aminocyclopentyl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 124699435

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one (CID 119883770) is 3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one is CC(CC(=O)N1CCCC(Cn2cncn2)C1)C1CCNCC1.
What is the InChIKey of 3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
The InChIKey is YJNQZWNPFUFUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-14(16-4-6-18-7-5-16)9-17(23)21-8-2-3-15(10-21)11-22-13-19-12-20-22/h12-16,18H,2-11H2,1H3.
What are the key properties of 3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one has a molecular weight of 319.45 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 119883770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).