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

C17H23FN4O3S — CID 121117790

IUPAC5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(S(=O)(=O)c3cccc(F)c3)C2)nn(C)c1=O
InChIInChI=1S/C17H23FN4O3S/c1-12(2)22-16(19-20(3)17(22)23)13-6-5-9-21(11-13)26(24,25)15-8-4-7-14(18)10-15/h4,7-8,10,12-13H,5-6,9,11H2,1-3H3
InChIKeyAHMWQUHJHSEMPQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.87
Rot. Bonds4

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

5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 121117790) has the molecular formula C17H23FN4O3S and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID121117790
Molecular FormulaC17H23FN4O3S
Molecular Weight382.46 g/mol
Exact Mass382.15
IUPAC Name5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(S(=O)(=O)c3cccc(F)c3)C2)nn(C)c1=O
InChIInChI=1S/C17H23FN4O3S/c1-12(2)22-16(19-20(3)17(22)23)13-6-5-9-21(11-13)26(24,25)15-8-4-7-14(18)10-15/h4,7-8,10,12-13H,5-6,9,11H2,1-3H3
InChIKeyAHMWQUHJHSEMPQ-UHFFFAOYSA-N
XLogP1.87
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 121117772
2-methyl-4-propan-2-yl-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-one
CID 121117767
5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 121117794
5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 121117810
(1S)-1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124553884
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117670
5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541173
(3S)-1-(3-methylphenyl)sulfonyl-3-(1-propan-2-ylimidazol-2-yl)piperidine
CID 97199633
1-(3-fluorophenyl)sulfonylpiperidine-3-sulfonamide
CID 61132900
1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147259
3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine
CID 63397711
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 121117790) is 5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCCN(S(=O)(=O)c3cccc(F)c3)C2)nn(C)c1=O.
What is the InChIKey of 5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is AHMWQUHJHSEMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O3S/c1-12(2)22-16(19-20(3)17(22)23)13-6-5-9-21(11-13)26(24,25)15-8-4-7-14(18)10-15/h4,7-8,10,12-13H,5-6,9,11H2,1-3H3.
What are the key properties of 5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 382.46 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).