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

C19H24F2N4O3S — CID 121117399

IUPAC4-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)n(C2CCCC2)c1=O
InChIInChI=1S/C19H24F2N4O3S/c1-23-19(26)25(15-4-2-3-5-15)18(22-23)13-8-10-24(11-9-13)29(27,28)17-7-6-14(20)12-16(17)21/h6-7,12-13,15H,2-5,8-11H2,1H3
InChIKeyBPCFNEDFSXUZJS-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.54
Rot. Bonds4

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

4-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 121117399) has the molecular formula C19H24F2N4O3S and a molecular weight of 426.49 g/mol. Its IUPAC name is 4-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID121117399
Molecular FormulaC19H24F2N4O3S
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Name4-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)n(C2CCCC2)c1=O
InChIInChI=1S/C19H24F2N4O3S/c1-23-19(26)25(15-4-2-3-5-15)18(22-23)13-8-10-24(11-9-13)29(27,28)17-7-6-14(20)12-16(17)21/h6-7,12-13,15H,2-5,8-11H2,1H3
InChIKeyBPCFNEDFSXUZJS-UHFFFAOYSA-N
XLogP2.54
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (CID 121117399) is 4-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)n(C2CCCC2)c1=O.
What is the InChIKey of 4-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is BPCFNEDFSXUZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O3S/c1-23-19(26)25(15-4-2-3-5-15)18(22-23)13-8-10-24(11-9-13)29(27,28)17-7-6-14(20)12-16(17)21/h6-7,12-13,15H,2-5,8-11H2,1H3.
What are the key properties of 4-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
4-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 426.49 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).