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

C19H25ClN4O4S — CID 121117736

IUPAC5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)n(C2CC2)c1=O
InChIInChI=1S/C19H25ClN4O4S/c1-28-11-10-23-19(25)24(16-7-8-16)18(21-23)14-4-3-9-22(13-14)29(26,27)17-6-2-5-15(20)12-17/h2,5-6,12,14,16H,3-4,7-11,13H2,1H3
InChIKeyHVFRUMUKYHANRA-UHFFFAOYSA-N
MW440.95 g/mol
LogP2.25
Rot. Bonds7

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

5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121117736) has the molecular formula C19H25ClN4O4S and a molecular weight of 440.95 g/mol. Its IUPAC name is 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID121117736
Molecular FormulaC19H25ClN4O4S
Molecular Weight440.95 g/mol
Exact Mass440.13
IUPAC Name5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)n(C2CC2)c1=O
InChIInChI=1S/C19H25ClN4O4S/c1-28-11-10-23-19(25)24(16-7-8-16)18(21-23)14-4-3-9-22(13-14)29(26,27)17-6-2-5-15(20)12-17/h2,5-6,12,14,16H,3-4,7-11,13H2,1H3
InChIKeyHVFRUMUKYHANRA-UHFFFAOYSA-N
XLogP2.25
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121117726
4-cyclopropyl-5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121117751
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 121117720
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 121117748
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117670
5-[1-[2-(2-chlorophenyl)acetyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115843
5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115865
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115814
N-(4-chlorophenyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115913
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
CID 121115916
5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115762
5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115781

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121117736) is 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is COCCn1nc(C2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)n(C2CC2)c1=O.
What is the InChIKey of 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is HVFRUMUKYHANRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O4S/c1-28-11-10-23-19(25)24(16-7-8-16)18(21-23)14-4-3-9-22(13-14)29(26,27)17-6-2-5-15(20)12-17/h2,5-6,12,14,16H,3-4,7-11,13H2,1H3.
What are the key properties of 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 440.95 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121117736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).