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

C18H28N4O4S2 — CID 72717205

IUPAC4-ethyl-5-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCc1ccc(S(=O)(=O)N2CCC(c3nn(CCOC)c(=O)n3CC)CC2)s1
InChIInChI=1S/C18H28N4O4S2/c1-4-15-6-7-16(27-15)28(24,25)20-10-8-14(9-11-20)17-19-22(12-13-26-3)18(23)21(17)5-2/h6-7,14H,4-5,8-13H2,1-3H3
InChIKeyZUUXSOLKMACWLC-UHFFFAOYSA-N
MW428.58 g/mol
LogP1.90
Rot. Bonds8

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

4-ethyl-5-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 72717205) has the molecular formula C18H28N4O4S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-ethyl-5-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID72717205
Molecular FormulaC18H28N4O4S2
Molecular Weight428.58 g/mol
Exact Mass428.16
IUPAC Name4-ethyl-5-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCc1ccc(S(=O)(=O)N2CCC(c3nn(CCOC)c(=O)n3CC)CC2)s1
InChIInChI=1S/C18H28N4O4S2/c1-4-15-6-7-16(27-15)28(24,25)20-10-8-14(9-11-20)17-19-22(12-13-26-3)18(23)21(17)5-2/h6-7,14H,4-5,8-13H2,1-3H3
InChIKeyZUUXSOLKMACWLC-UHFFFAOYSA-N
XLogP1.90
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-5-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 72717205) is 4-ethyl-5-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one is CCc1ccc(S(=O)(=O)N2CCC(c3nn(CCOC)c(=O)n3CC)CC2)s1.
What is the InChIKey of 4-ethyl-5-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is ZUUXSOLKMACWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S2/c1-4-15-6-7-16(27-15)28(24,25)20-10-8-14(9-11-20)17-19-22(12-13-26-3)18(23)21(17)5-2/h6-7,14H,4-5,8-13H2,1-3H3.
What are the key properties of 4-ethyl-5-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
4-ethyl-5-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 428.58 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 72717205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).