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

C21H30N4O3S — CID 71793155

IUPAC5-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)CSCc3ccccc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C21H30N4O3S/c1-3-24-20(22-25(21(24)27)13-14-28-2)18-9-11-23(12-10-18)19(26)16-29-15-17-7-5-4-6-8-17/h4-8,18H,3,9-16H2,1-2H3
InChIKeyKFVYCDGFWFPMOJ-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.35
Rot. Bonds9

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

5-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 71793155) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 5-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID71793155
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name5-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)CSCc3ccccc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C21H30N4O3S/c1-3-24-20(22-25(21(24)27)13-14-28-2)18-9-11-23(12-10-18)19(26)16-29-15-17-7-5-4-6-8-17/h4-8,18H,3,9-16H2,1-2H3
InChIKeyKFVYCDGFWFPMOJ-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 71793155) is 5-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)CSCc3ccccc3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 5-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is KFVYCDGFWFPMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-3-24-20(22-25(21(24)27)13-14-28-2)18-9-11-23(12-10-18)19(26)16-29-15-17-7-5-4-6-8-17/h4-8,18H,3,9-16H2,1-2H3.
What are the key properties of 5-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
5-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 418.56 g/mol, XLogP of 2.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 71793155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).