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

C18H26N4O4S — CID 71793712

IUPAC5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C18H26N4O4S/c1-3-21-17(19-22(18(21)23)13-14-26-2)15-9-11-20(12-10-15)27(24,25)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3
InChIKeyFYIXJPFTISGOBB-UHFFFAOYSA-N
MW394.50 g/mol
LogP1.28
Rot. Bonds7

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

5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 71793712) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID71793712
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C18H26N4O4S/c1-3-21-17(19-22(18(21)23)13-14-26-2)15-9-11-20(12-10-15)27(24,25)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3
InChIKeyFYIXJPFTISGOBB-UHFFFAOYSA-N
XLogP1.28
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 71793712) is 5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is CCn1c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is FYIXJPFTISGOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-3-21-17(19-22(18(21)23)13-14-26-2)15-9-11-20(12-10-15)27(24,25)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3.
What are the key properties of 5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 394.50 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 71793712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).