1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

C14H23N5O — CID 60978671

IUPAC1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCC(C2CCCN2)C1)n1cncn1
InChIInChI=1S/C14H23N5O/c1-11(19-10-15-9-17-19)14(20)18-7-3-4-12(8-18)13-5-2-6-16-13/h9-13,16H,2-8H2,1H3
InChIKeyPAGWBDRBBMBHBW-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.83
Rot. Bonds3

About 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 60978671) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID60978671
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCC(C2CCCN2)C1)n1cncn1
InChIInChI=1S/C14H23N5O/c1-11(19-10-15-9-17-19)14(20)18-7-3-4-12(8-18)13-5-2-6-16-13/h9-13,16H,2-8H2,1H3
InChIKeyPAGWBDRBBMBHBW-UHFFFAOYSA-N
XLogP0.83
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 63259105
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79029995
1-(3-aminopyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 62067807
2-methyl-2-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 83198639
(2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95539303
(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044390
1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 55149512
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate
CID 112733819
2-methyl-1-(4-pyrrolidin-2-ylpiperidin-1-yl)propan-1-one
CID 63259596
(2S)-1-[(2R)-2-methylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94000206

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (CID 60978671) is 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is CC(C(=O)N1CCCC(C2CCCN2)C1)n1cncn1.
What is the InChIKey of 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is PAGWBDRBBMBHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-11(19-10-15-9-17-19)14(20)18-7-3-4-12(8-18)13-5-2-6-16-13/h9-13,16H,2-8H2,1H3.
What are the key properties of 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 277.37 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 60978671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).