1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one

C16H25N5O2 — CID 51079859

IUPAC1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESCn1cnnc1C1CCCN(C(=O)CN2CCCCCC2=O)C1
InChIInChI=1S/C16H25N5O2/c1-19-12-17-18-16(19)13-6-5-9-20(10-13)15(23)11-21-8-4-2-3-7-14(21)22/h12-13H,2-11H2,1H3
InChIKeyAZLZBHUWUNRERG-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.92
Rot. Bonds3

About 1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one

1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one (PubChem CID 51079859) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
PubChem CID51079859
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESCn1cnnc1C1CCCN(C(=O)CN2CCCCCC2=O)C1
InChIInChI=1S/C16H25N5O2/c1-19-12-17-18-16(19)13-6-5-9-20(10-13)15(23)11-21-8-4-2-3-7-14(21)22/h12-13H,2-11H2,1H3
InChIKeyAZLZBHUWUNRERG-UHFFFAOYSA-N
XLogP0.92
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one (CID 51079859) is 1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one is Cn1cnnc1C1CCCN(C(=O)CN2CCCCCC2=O)C1.
What is the InChIKey of 1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one?
The InChIKey is AZLZBHUWUNRERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-19-12-17-18-16(19)13-6-5-9-20(10-13)15(23)11-21-8-4-2-3-7-14(21)22/h12-13H,2-11H2,1H3.
What are the key properties of 1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one?
1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 319.41 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 51079859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).