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

C19H26N4O4S — CID 121117794

IUPAC5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)cc1
InChIInChI=1S/C19H26N4O4S/c1-13(2)23-18(20-21(4)19(23)25)16-6-5-11-22(12-16)28(26,27)17-9-7-15(8-10-17)14(3)24/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeyZUYKZISRNSSGFR-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.93
Rot. Bonds5

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

5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 121117794) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID121117794
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)cc1
InChIInChI=1S/C19H26N4O4S/c1-13(2)23-18(20-21(4)19(23)25)16-6-5-11-22(12-16)28(26,27)17-9-7-15(8-10-17)14(3)24/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeyZUYKZISRNSSGFR-UHFFFAOYSA-N
XLogP1.93
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 121117790
5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541173
5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 121117810
1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608668
methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate
CID 96528741
1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone
CID 124856123
1-[4-(3,4-dimethylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 63620566
2-methyl-5-[1-(2-phenylacetyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541225
5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117631
2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541151

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 121117794) is 5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(=O)c1ccc(S(=O)(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)cc1.
What is the InChIKey of 5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is ZUYKZISRNSSGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-13(2)23-18(20-21(4)19(23)25)16-6-5-11-22(12-16)28(26,27)17-9-7-15(8-10-17)14(3)24/h7-10,13,16H,5-6,11-12H2,1-4H3.
What are the key properties of 5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 406.51 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).