1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one

C16H25N5O2 — CID 91841866

IUPAC1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
SMILESCc1nc(C2CCCN(C(=O)CCCN3CCCC3=O)C2)n[nH]1
InChIInChI=1S/C16H25N5O2/c1-12-17-16(19-18-12)13-5-2-10-21(11-13)15(23)7-4-9-20-8-3-6-14(20)22/h13H,2-11H2,1H3,(H,17,18,19)
InChIKeySKOFIAXAFFRJEU-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.22
Rot. Bonds5

About 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one

1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one (PubChem CID 91841866) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
PubChem CID91841866
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
SMILESCc1nc(C2CCCN(C(=O)CCCN3CCCC3=O)C2)n[nH]1
InChIInChI=1S/C16H25N5O2/c1-12-17-16(19-18-12)13-5-2-10-21(11-13)15(23)7-4-9-20-8-3-6-14(20)22/h13H,2-11H2,1H3,(H,17,18,19)
InChIKeySKOFIAXAFFRJEU-UHFFFAOYSA-N
XLogP1.22
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one (CID 91841866) is 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one is Cc1nc(C2CCCN(C(=O)CCCN3CCCC3=O)C2)n[nH]1.
What is the InChIKey of 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
The InChIKey is SKOFIAXAFFRJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-12-17-16(19-18-12)13-5-2-10-21(11-13)15(23)7-4-9-20-8-3-6-14(20)22/h13H,2-11H2,1H3,(H,17,18,19).
What are the key properties of 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one has a molecular weight of 319.41 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one is sourced from PubChem (CID 91841866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).