5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

C20H20F2N4O3S — CID 121117337

IUPAC5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H20F2N4O3S/c1-24-20(27)26(16-5-3-2-4-6-16)19(23-24)14-9-11-25(12-10-14)30(28,29)18-8-7-15(21)13-17(18)22/h2-8,13-14H,9-12H2,1H3
InChIKeyAWTBOSQSKYBNPX-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.42
Rot. Bonds4

About 5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 121117337) has the molecular formula C20H20F2N4O3S and a molecular weight of 434.47 g/mol. Its IUPAC name is 5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID121117337
Molecular FormulaC20H20F2N4O3S
Molecular Weight434.47 g/mol
Exact Mass434.12
IUPAC Name5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H20F2N4O3S/c1-24-20(27)26(16-5-3-2-4-6-16)19(23-24)14-9-11-25(12-10-14)30(28,29)18-8-7-15(21)13-17(18)22/h2-8,13-14H,9-12H2,1H3
InChIKeyAWTBOSQSKYBNPX-UHFFFAOYSA-N
XLogP2.42
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117361
5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117369
5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117373
5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117641
2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 121117644
1-(2,4-difluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 19684016
1-(2,4-difluorophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979918
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117670
5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117631
1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 63248386
1-(2,4-difluorophenyl)sulfonyl-4-(2-methylpropylsulfonyl)piperidine
CID 90590341
4-cyclopropylidene-1-(2,4-difluorophenyl)sulfonylpiperidine
CID 121187241

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 121117337) is 5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is AWTBOSQSKYBNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3S/c1-24-20(27)26(16-5-3-2-4-6-16)19(23-24)14-9-11-25(12-10-14)30(28,29)18-8-7-15(21)13-17(18)22/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 434.47 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).