2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one

C24H27FN4O2S — CID 121115546

IUPAC2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C24H27FN4O2S/c1-2-28-23(26-29(24(28)31)16-18-6-4-3-5-7-18)19-12-14-27(15-13-19)22(30)17-32-21-10-8-20(25)9-11-21/h3-11,19H,2,12-17H2,1H3
InChIKeyQJZUNJWBQQENCK-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.75
Rot. Bonds7

About 2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one

2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121115546) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121115546
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC Name2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C24H27FN4O2S/c1-2-28-23(26-29(24(28)31)16-18-6-4-3-5-7-18)19-12-14-27(15-13-19)22(30)17-32-21-10-8-20(25)9-11-21/h3-11,19H,2,12-17H2,1H3
InChIKeyQJZUNJWBQQENCK-UHFFFAOYSA-N
XLogP3.75
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 121115546) is 2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is QJZUNJWBQQENCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c1-2-28-23(26-29(24(28)31)16-18-6-4-3-5-7-18)19-12-14-27(15-13-19)22(30)17-32-21-10-8-20(25)9-11-21/h3-11,19H,2,12-17H2,1H3.
What are the key properties of 2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 454.57 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121115546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).