3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one

C12H20N4O3S — CID 106736375

IUPAC3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one
SMILESCCS(=O)(=O)CCC(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C12H20N4O3S/c1-2-20(18,19)8-5-12(17)11-9-16(15-14-11)10-3-6-13-7-4-10/h9-10,13H,2-8H2,1H3
InChIKeyHWKGNUVOEBDJEX-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.21
Rot. Bonds6

About 3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one

3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one (PubChem CID 106736375) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one.

Molecular Properties

Compound Name3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one
PubChem CID106736375
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one
SMILESCCS(=O)(=O)CCC(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C12H20N4O3S/c1-2-20(18,19)8-5-12(17)11-9-16(15-14-11)10-3-6-13-7-4-10/h9-10,13H,2-8H2,1H3
InChIKeyHWKGNUVOEBDJEX-UHFFFAOYSA-N
XLogP0.21
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one?
The IUPAC name of 3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one (CID 106736375) is 3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one.
What is the SMILES notation for 3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one?
The canonical SMILES for 3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one is CCS(=O)(=O)CCC(=O)c1cn(C2CCNCC2)nn1.
What is the InChIKey of 3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one?
The InChIKey is HWKGNUVOEBDJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-2-20(18,19)8-5-12(17)11-9-16(15-14-11)10-3-6-13-7-4-10/h9-10,13H,2-8H2,1H3.
What are the key properties of 3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one?
3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one has a molecular weight of 300.38 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one is sourced from PubChem (CID 106736375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).