1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one

C16H25N5O2 — CID 56801602

IUPAC1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one
SMILESCC(C)C(C(=O)N1CCCC(n2cncn2)C1)N1CCCC1=O
InChIInChI=1S/C16H25N5O2/c1-12(2)15(20-8-4-6-14(20)22)16(23)19-7-3-5-13(9-19)21-11-17-10-18-21/h10-13,15H,3-9H2,1-2H3
InChIKeyYRXVDXBLCXDGHN-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.09
Rot. Bonds4

About 1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one

1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one (PubChem CID 56801602) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one
PubChem CID56801602
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one
SMILESCC(C)C(C(=O)N1CCCC(n2cncn2)C1)N1CCCC1=O
InChIInChI=1S/C16H25N5O2/c1-12(2)15(20-8-4-6-14(20)22)16(23)19-7-3-5-13(9-19)21-11-17-10-18-21/h10-13,15H,3-9H2,1-2H3
InChIKeyYRXVDXBLCXDGHN-UHFFFAOYSA-N
XLogP1.09
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 45823979
1-(4-Propan-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 53500648
1-(4-Acetylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 53525550
N-(1-ethylpiperidin-4-yl)-2-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 53587759
1-[2-[2-(1,2,4-Triazol-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 53610678
1-[3-[3-(1,2,4-Triazol-1-ylmethyl)piperidin-1-yl]propyl]pyrrolidin-2-one
CID 53619246
1-[3-[2-(1,2,4-Triazol-1-ylmethyl)piperidin-1-yl]propyl]pyrrolidin-2-one
CID 56780658
1-tert-butyl-4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone
CID 70758026
7-isopropyl-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72918675
(1R*,5R*)-N,N-dimethyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133122957
N,N-dimethyl-2-{(1S*,5R*)-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 133131105
5-propyl-5-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}imidazolidine-2,4-dione
CID 56707287

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one (CID 56801602) is 1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one is CC(C)C(C(=O)N1CCCC(n2cncn2)C1)N1CCCC1=O.
What is the InChIKey of 1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one?
The InChIKey is YRXVDXBLCXDGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-12(2)15(20-8-4-6-14(20)22)16(23)19-7-3-5-13(9-19)21-11-17-10-18-21/h10-13,15H,3-9H2,1-2H3.
What are the key properties of 1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one?
1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one has a molecular weight of 319.41 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 56801602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).