5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

C18H24F2N4O4S — CID 121117486

IUPAC5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)nn(CCOC)c1=O
InChIInChI=1S/C18H24F2N4O4S/c1-3-23-17(21-24(18(23)25)10-11-28-2)13-6-8-22(9-7-13)29(26,27)16-12-14(19)4-5-15(16)20/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeyHBJAAHGOSXKADV-UHFFFAOYSA-N
MW430.48 g/mol
LogP1.56
Rot. Bonds7

About 5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121117486) has the molecular formula C18H24F2N4O4S and a molecular weight of 430.48 g/mol. Its IUPAC name is 5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID121117486
Molecular FormulaC18H24F2N4O4S
Molecular Weight430.48 g/mol
Exact Mass430.15
IUPAC Name5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)nn(CCOC)c1=O
InChIInChI=1S/C18H24F2N4O4S/c1-3-23-17(21-24(18(23)25)10-11-28-2)13-6-8-22(9-7-13)29(26,27)16-12-14(19)4-5-15(16)20/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeyHBJAAHGOSXKADV-UHFFFAOYSA-N
XLogP1.56
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121117486) is 5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is CCn1c(C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)nn(CCOC)c1=O.
What is the InChIKey of 5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is HBJAAHGOSXKADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O4S/c1-3-23-17(21-24(18(23)25)10-11-28-2)13-6-8-22(9-7-13)29(26,27)16-12-14(19)4-5-15(16)20/h4-5,12-13H,3,6-11H2,1-2H3.
What are the key properties of 5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 430.48 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121117486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).