1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one

C13H22N4O3S — CID 106736376

IUPAC1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one
SMILESCCCS(=O)(=O)CCC(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C13H22N4O3S/c1-2-8-21(19,20)9-5-13(18)12-10-17(16-15-12)11-3-6-14-7-4-11/h10-11,14H,2-9H2,1H3
InChIKeyNRCHNGVNTGMUSJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.60
Rot. Bonds7

About 1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one

1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one (PubChem CID 106736376) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one
PubChem CID106736376
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one
SMILESCCCS(=O)(=O)CCC(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C13H22N4O3S/c1-2-8-21(19,20)9-5-13(18)12-10-17(16-15-12)11-3-6-14-7-4-11/h10-11,14H,2-9H2,1H3
InChIKeyNRCHNGVNTGMUSJ-UHFFFAOYSA-N
XLogP0.60
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one?
The IUPAC name of 1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one (CID 106736376) is 1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one.
What is the SMILES notation for 1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one?
The canonical SMILES for 1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one is CCCS(=O)(=O)CCC(=O)c1cn(C2CCNCC2)nn1.
What is the InChIKey of 1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one?
The InChIKey is NRCHNGVNTGMUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-2-8-21(19,20)9-5-13(18)12-10-17(16-15-12)11-3-6-14-7-4-11/h10-11,14H,2-9H2,1H3.
What are the key properties of 1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one?
1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one has a molecular weight of 314.41 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-piperidin-4-yltriazol-4-yl)-3-propylsulfonylpropan-1-one is sourced from PubChem (CID 106736376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).