4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one

C17H24N4OS — CID 50978634

IUPAC4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCNCC2)nn(CCSc2ccccc2)c1=O
InChIInChI=1S/C17H24N4OS/c1-2-20-16(14-8-10-18-11-9-14)19-21(17(20)22)12-13-23-15-6-4-3-5-7-15/h3-7,14,18H,2,8-13H2,1H3
InChIKeyCBXRSVIIEUWEQI-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.32
Rot. Bonds6

About 4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one

4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one (PubChem CID 50978634) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
PubChem CID50978634
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCNCC2)nn(CCSc2ccccc2)c1=O
InChIInChI=1S/C17H24N4OS/c1-2-20-16(14-8-10-18-11-9-14)19-21(17(20)22)12-13-23-15-6-4-3-5-7-15/h3-7,14,18H,2,8-13H2,1H3
InChIKeyCBXRSVIIEUWEQI-UHFFFAOYSA-N
XLogP2.32
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one (CID 50978634) is 4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one is CCn1c(C2CCNCC2)nn(CCSc2ccccc2)c1=O.
What is the InChIKey of 4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The InChIKey is CBXRSVIIEUWEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-2-20-16(14-8-10-18-11-9-14)19-21(17(20)22)12-13-23-15-6-4-3-5-7-15/h3-7,14,18H,2,8-13H2,1H3.
What are the key properties of 4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one has a molecular weight of 332.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-phenylsulfanylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 50978634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).