4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one

C15H25N5O4S — CID 30864444

IUPAC4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one
SMILESCn1c(C2CCN(S(C)(=O)=O)CC2)nn(CC(=O)N2CCCC2)c1=O
InChIInChI=1S/C15H25N5O4S/c1-17-14(12-5-9-19(10-6-12)25(2,23)24)16-20(15(17)22)11-13(21)18-7-3-4-8-18/h12H,3-11H2,1-2H3
InChIKeyOIOFWQGDQPYIRG-UHFFFAOYSA-N
MW371.46 g/mol
LogP-0.66
Rot. Bonds4

About 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one

4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one (PubChem CID 30864444) has the molecular formula C15H25N5O4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one
PubChem CID30864444
Molecular FormulaC15H25N5O4S
Molecular Weight371.46 g/mol
Exact Mass371.16
IUPAC Name4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one
SMILESCn1c(C2CCN(S(C)(=O)=O)CC2)nn(CC(=O)N2CCCC2)c1=O
InChIInChI=1S/C15H25N5O4S/c1-17-14(12-5-9-19(10-6-12)25(2,23)24)16-20(15(17)22)11-13(21)18-7-3-4-8-18/h12H,3-11H2,1-2H3
InChIKeyOIOFWQGDQPYIRG-UHFFFAOYSA-N
XLogP-0.66
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one (CID 30864444) is 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one is Cn1c(C2CCN(S(C)(=O)=O)CC2)nn(CC(=O)N2CCCC2)c1=O.
What is the InChIKey of 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one?
The InChIKey is OIOFWQGDQPYIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O4S/c1-17-14(12-5-9-19(10-6-12)25(2,23)24)16-20(15(17)22)11-13(21)18-7-3-4-8-18/h12H,3-11H2,1-2H3.
What are the key properties of 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one?
4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one has a molecular weight of 371.46 g/mol, XLogP of -0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 30864444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).