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

C19H25FN4O3S — CID 121117410

IUPAC4-cyclopentyl-5-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)n(C2CCCC2)c1=O
InChIInChI=1S/C19H25FN4O3S/c1-22-19(25)24(15-6-2-3-7-15)18(21-22)14-10-12-23(13-11-14)28(26,27)17-9-5-4-8-16(17)20/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3
InChIKeyVXNDLEURQNFFDY-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.40
Rot. Bonds4

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

4-cyclopentyl-5-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 121117410) has the molecular formula C19H25FN4O3S and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-cyclopentyl-5-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopentyl-5-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID121117410
Molecular FormulaC19H25FN4O3S
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name4-cyclopentyl-5-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)n(C2CCCC2)c1=O
InChIInChI=1S/C19H25FN4O3S/c1-22-19(25)24(15-6-2-3-7-15)18(21-22)14-10-12-23(13-11-14)28(26,27)17-9-5-4-8-16(17)20/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3
InChIKeyVXNDLEURQNFFDY-UHFFFAOYSA-N
XLogP2.40
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.40
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-fluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopentyl-5-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (CID 121117410) is 4-cyclopentyl-5-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopentyl-5-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopentyl-5-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)n(C2CCCC2)c1=O.
What is the InChIKey of 4-cyclopentyl-5-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is VXNDLEURQNFFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S/c1-22-19(25)24(15-6-2-3-7-15)18(21-22)14-10-12-23(13-11-14)28(26,27)17-9-5-4-8-16(17)20/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3.
What are the key properties of 4-cyclopentyl-5-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
4-cyclopentyl-5-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 408.50 g/mol, XLogP of 2.40, 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-fluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).