2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one

C16H25N5O3 — CID 90541089

IUPAC2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)C3CCC(=O)N3)C2)nn(C)c1=O
InChIInChI=1S/C16H25N5O3/c1-10(2)21-14(18-19(3)16(21)24)11-5-4-8-20(9-11)15(23)12-6-7-13(22)17-12/h10-12H,4-9H2,1-3H3,(H,17,22)
InChIKeyUBGYNFJEFZABQD-UHFFFAOYSA-N
MW335.41 g/mol
LogP0.15
Rot. Bonds3

About 2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one

2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541089) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541089
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)C3CCC(=O)N3)C2)nn(C)c1=O
InChIInChI=1S/C16H25N5O3/c1-10(2)21-14(18-19(3)16(21)24)11-5-4-8-20(9-11)15(23)12-6-7-13(22)17-12/h10-12H,4-9H2,1-3H3,(H,17,22)
InChIKeyUBGYNFJEFZABQD-UHFFFAOYSA-N
XLogP0.15
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541089) is 2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCCN(C(=O)C3CCC(=O)N3)C2)nn(C)c1=O.
What is the InChIKey of 2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is UBGYNFJEFZABQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-10(2)21-14(18-19(3)16(21)24)11-5-4-8-20(9-11)15(23)12-6-7-13(22)17-12/h10-12H,4-9H2,1-3H3,(H,17,22).
What are the key properties of 2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 335.41 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).