2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one

C24H30N4O4S — CID 121117527

IUPAC2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCOc1ccc(S(=O)(=O)N2CCC(c3nn(Cc4ccccc4)c(=O)n3CC)CC2)cc1
InChIInChI=1S/C24H30N4O4S/c1-3-27-23(25-28(24(27)29)18-19-8-6-5-7-9-19)20-14-16-26(17-15-20)33(30,31)22-12-10-21(11-13-22)32-4-2/h5-13,20H,3-4,14-18H2,1-2H3
InChIKeyNPMIWIFOXCHQLU-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.08
Rot. Bonds8

About 2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one

2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one (PubChem CID 121117527) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
PubChem CID121117527
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCOc1ccc(S(=O)(=O)N2CCC(c3nn(Cc4ccccc4)c(=O)n3CC)CC2)cc1
InChIInChI=1S/C24H30N4O4S/c1-3-27-23(25-28(24(27)29)18-19-8-6-5-7-9-19)20-14-16-26(17-15-20)33(30,31)22-12-10-21(11-13-22)32-4-2/h5-13,20H,3-4,14-18H2,1-2H3
InChIKeyNPMIWIFOXCHQLU-UHFFFAOYSA-N
XLogP3.08
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one (CID 121117527) is 2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one is CCOc1ccc(S(=O)(=O)N2CCC(c3nn(Cc4ccccc4)c(=O)n3CC)CC2)cc1.
What is the InChIKey of 2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The InChIKey is NPMIWIFOXCHQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-3-27-23(25-28(24(27)29)18-19-8-6-5-7-9-19)20-14-16-26(17-15-20)33(30,31)22-12-10-21(11-13-22)32-4-2/h5-13,20H,3-4,14-18H2,1-2H3.
What are the key properties of 2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one has a molecular weight of 470.60 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).