4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one

C18H24N4O3S — CID 56714279

IUPAC4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(S(=O)(=O)/C=C/c3ccccc3)C2)nn(C)c1=O
InChIInChI=1S/C18H24N4O3S/c1-3-22-17(19-20(2)18(22)23)16-10-7-12-21(14-16)26(24,25)13-11-15-8-5-4-6-9-15/h4-6,8-9,11,13,16H,3,7,10,12,14H2,1-2H3/b13-11+
InChIKeyMOKPUFXRDJOPNB-ACCUITESSA-N
MW376.48 g/mol
LogP1.78
Rot. Bonds5

About 4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one

4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 56714279) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID56714279
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(S(=O)(=O)/C=C/c3ccccc3)C2)nn(C)c1=O
InChIInChI=1S/C18H24N4O3S/c1-3-22-17(19-20(2)18(22)23)16-10-7-12-21(14-16)26(24,25)13-11-15-8-5-4-6-9-15/h4-6,8-9,11,13,16H,3,7,10,12,14H2,1-2H3/b13-11+
InChIKeyMOKPUFXRDJOPNB-ACCUITESSA-N
XLogP1.78
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one (CID 56714279) is 4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one is CCn1c(C2CCCN(S(=O)(=O)/C=C/c3ccccc3)C2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is MOKPUFXRDJOPNB-ACCUITESSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-3-22-17(19-20(2)18(22)23)16-10-7-12-21(14-16)26(24,25)13-11-15-8-5-4-6-9-15/h4-6,8-9,11,13,16H,3,7,10,12,14H2,1-2H3/b13-11+.
What are the key properties of 4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 376.48 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 56714279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).