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

C20H21N5O5S — CID 121117644

IUPAC2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H21N5O5S/c1-22-20(26)24(16-9-3-2-4-10-16)19(21-22)15-8-7-13-23(14-15)31(29,30)18-12-6-5-11-17(18)25(27)28/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyFYBFLORTYVLIHA-UHFFFAOYSA-N
MW443.49 g/mol
LogP2.05
Rot. Bonds5

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

2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one (PubChem CID 121117644) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is 2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
PubChem CID121117644
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H21N5O5S/c1-22-20(26)24(16-9-3-2-4-10-16)19(21-22)15-8-7-13-23(14-15)31(29,30)18-12-6-5-11-17(18)25(27)28/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyFYBFLORTYVLIHA-UHFFFAOYSA-N
XLogP2.05
TPSA120.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-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-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117631
5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117641
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117670
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90540967
3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 90608906
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56754248
2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540917
5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117337
5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117361
5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56751174
5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117369

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one (CID 121117644) is 2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one is Cn1nc(C2CCCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is FYBFLORTYVLIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-22-20(26)24(16-9-3-2-4-10-16)19(21-22)15-8-7-13-23(14-15)31(29,30)18-12-6-5-11-17(18)25(27)28/h2-6,9-12,15H,7-8,13-14H2,1H3.
What are the key properties of 2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one?
2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 443.49 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).