2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one

C23H27FN4O4S — CID 121117528

IUPAC2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H27FN4O4S/c1-3-27-22(25-28(23(27)29)16-17-7-5-4-6-8-17)18-11-13-26(14-12-18)33(30,31)21-15-19(24)9-10-20(21)32-2/h4-10,15,18H,3,11-14,16H2,1-2H3
InChIKeyHAKBLPPQLHODME-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.83
Rot. Bonds7

About 2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one

2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121117528) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121117528
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC Name2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H27FN4O4S/c1-3-27-22(25-28(23(27)29)16-17-7-5-4-6-8-17)18-11-13-26(14-12-18)33(30,31)21-15-19(24)9-10-20(21)32-2/h4-10,15,18H,3,11-14,16H2,1-2H3
InChIKeyHAKBLPPQLHODME-UHFFFAOYSA-N
XLogP2.83
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121117551
5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121117486
2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121117527
1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746
5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 71793712
2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115397
2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121118259
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 71793760
4-ethyl-5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121118123
1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-phenylpiperazine
CID 1085531
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(imidazol-1-ylmethyl)piperidine
CID 90493901

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one (CID 121117528) is 2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is HAKBLPPQLHODME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-3-27-22(25-28(23(27)29)16-17-7-5-4-6-8-17)18-11-13-26(14-12-18)33(30,31)21-15-19(24)9-10-20(21)32-2/h4-10,15,18H,3,11-14,16H2,1-2H3.
What are the key properties of 2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one?
2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 474.56 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121117528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).