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

C21H30N4O3S — CID 71793165

IUPAC4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)CCSc3ccccc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C21H30N4O3S/c1-3-24-20(22-25(21(24)27)14-15-28-2)17-9-12-23(13-10-17)19(26)11-16-29-18-7-5-4-6-8-18/h4-8,17H,3,9-16H2,1-2H3
InChIKeyZOIFMCZYRLNCDQ-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.60
Rot. Bonds9

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

4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 71793165) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID71793165
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)CCSc3ccccc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C21H30N4O3S/c1-3-24-20(22-25(21(24)27)14-15-28-2)17-9-12-23(13-10-17)19(26)11-16-29-18-7-5-4-6-8-18/h4-8,17H,3,9-16H2,1-2H3
InChIKeyZOIFMCZYRLNCDQ-UHFFFAOYSA-N
XLogP2.60
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 71793165) is 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)CCSc3ccccc3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is ZOIFMCZYRLNCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-3-24-20(22-25(21(24)27)14-15-28-2)17-9-12-23(13-10-17)19(26)11-16-29-18-7-5-4-6-8-18/h4-8,17H,3,9-16H2,1-2H3.
What are the key properties of 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 418.56 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 71793165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).