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

C20H21ClN4O3S — CID 121117670

IUPAC5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H21ClN4O3S/c1-23-20(26)25(17-9-3-2-4-10-17)19(22-23)15-7-6-12-24(14-15)29(27,28)18-11-5-8-16(21)13-18/h2-5,8-11,13,15H,6-7,12,14H2,1H3
InChIKeyIAUXYHAJXFWUJQ-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.79
Rot. Bonds4

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

5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 121117670) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID121117670
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H21ClN4O3S/c1-23-20(26)25(17-9-3-2-4-10-17)19(22-23)15-7-6-12-24(14-15)29(27,28)18-11-5-8-16(21)13-18/h2-5,8-11,13,15H,6-7,12,14H2,1H3
InChIKeyIAUXYHAJXFWUJQ-UHFFFAOYSA-N
XLogP2.79
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117631
5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117641
2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 121117644
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121117736
2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90540967
5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117369
5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 121117790
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56754248
1-(3-chlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536748
5-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540913
5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117361
5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117337

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 121117670) is 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is Cn1nc(C2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is IAUXYHAJXFWUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-23-20(26)25(17-9-3-2-4-10-17)19(22-23)15-7-6-12-24(14-15)29(27,28)18-11-5-8-16(21)13-18/h2-5,8-11,13,15H,6-7,12,14H2,1H3.
What are the key properties of 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 432.93 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).