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

C20H27ClN4O4S — CID 121117726

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(S(=O)(=O)c3cc(Cl)ccc3C)C2)n(C2CC2)c1=O
InChIInChI=1S/C20H27ClN4O4S/c1-14-5-6-16(21)12-18(14)30(27,28)23-9-3-4-15(13-23)19-22-24(10-11-29-2)20(26)25(19)17-7-8-17/h5-6,12,15,17H,3-4,7-11,13H2,1-2H3
InChIKeyMSGDWFTWXZHZCA-UHFFFAOYSA-N
MW454.98 g/mol
LogP2.56
Rot. Bonds7

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

5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121117726) has the molecular formula C20H27ClN4O4S and a molecular weight of 454.98 g/mol. Its IUPAC name is 5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID121117726
Molecular FormulaC20H27ClN4O4S
Molecular Weight454.98 g/mol
Exact Mass454.14
IUPAC Name5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(S(=O)(=O)c3cc(Cl)ccc3C)C2)n(C2CC2)c1=O
InChIInChI=1S/C20H27ClN4O4S/c1-14-5-6-16(21)12-18(14)30(27,28)23-9-3-4-15(13-23)19-22-24(10-11-29-2)20(26)25(19)17-7-8-17/h5-6,12,15,17H,3-4,7-11,13H2,1-2H3
InChIKeyMSGDWFTWXZHZCA-UHFFFAOYSA-N
XLogP2.56
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121117726) is 5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is COCCn1nc(C2CCCN(S(=O)(=O)c3cc(Cl)ccc3C)C2)n(C2CC2)c1=O.
What is the InChIKey of 5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is MSGDWFTWXZHZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O4S/c1-14-5-6-16(21)12-18(14)30(27,28)23-9-3-4-15(13-23)19-22-24(10-11-29-2)20(26)25(19)17-7-8-17/h5-6,12,15,17H,3-4,7-11,13H2,1-2H3.
What are the key properties of 5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 454.98 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121117726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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