2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide

C17H23N5O4S — CID 30864447

IUPAC2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide
SMILESCn1c(C2CCN(S(C)(=O)=O)CC2)nn(CC(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C17H23N5O4S/c1-20-16(13-8-10-21(11-9-13)27(2,25)26)19-22(17(20)24)12-15(23)18-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,18,23)
InChIKeyCFNQNOJUUPZOPK-UHFFFAOYSA-N
MW393.47 g/mol
LogP0.36
Rot. Bonds5

About 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide

2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide (PubChem CID 30864447) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide
PubChem CID30864447
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC Name2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide
SMILESCn1c(C2CCN(S(C)(=O)=O)CC2)nn(CC(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C17H23N5O4S/c1-20-16(13-8-10-21(11-9-13)27(2,25)26)19-22(17(20)24)12-15(23)18-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,18,23)
InChIKeyCFNQNOJUUPZOPK-UHFFFAOYSA-N
XLogP0.36
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide (CID 30864447) is 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide is Cn1c(C2CCN(S(C)(=O)=O)CC2)nn(CC(=O)Nc2ccccc2)c1=O.
What is the InChIKey of 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide?
The InChIKey is CFNQNOJUUPZOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-20-16(13-8-10-21(11-9-13)27(2,25)26)19-22(17(20)24)12-15(23)18-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,18,23).
What are the key properties of 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide?
2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide has a molecular weight of 393.47 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 30864447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).