4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

C14H26N4OS — CID 50981264

IUPAC4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCSCCn1nc(CC2CCNCC2)n(CC)c1=O
InChIInChI=1S/C14H26N4OS/c1-3-17-13(11-12-5-7-15-8-6-12)16-18(14(17)19)9-10-20-4-2/h12,15H,3-11H2,1-2H3
InChIKeyIECLOCFWQNMIDW-UHFFFAOYSA-N
MW298.46 g/mol
LogP1.36
Rot. Bonds7

About 4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 50981264) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is 4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID50981264
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC Name4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCSCCn1nc(CC2CCNCC2)n(CC)c1=O
InChIInChI=1S/C14H26N4OS/c1-3-17-13(11-12-5-7-15-8-6-12)16-18(14(17)19)9-10-20-4-2/h12,15H,3-11H2,1-2H3
InChIKeyIECLOCFWQNMIDW-UHFFFAOYSA-N
XLogP1.36
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 50981264) is 4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is CCSCCn1nc(CC2CCNCC2)n(CC)c1=O.
What is the InChIKey of 4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is IECLOCFWQNMIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-3-17-13(11-12-5-7-15-8-6-12)16-18(14(17)19)9-10-20-4-2/h12,15H,3-11H2,1-2H3.
What are the key properties of 4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 298.46 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-ethylsulfanylethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 50981264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).