1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one

C17H22N4O — CID 131909433

IUPAC1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one
SMILESCc1ccc(-n2ncnc2CCCN2CCCC2=O)c(C)c1
InChIInChI=1S/C17H22N4O/c1-13-7-8-15(14(2)11-13)21-16(18-12-19-21)5-3-9-20-10-4-6-17(20)22/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyWFHFMDSMRZQBOI-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.44
Rot. Bonds5

About 1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one

1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one (PubChem CID 131909433) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one
PubChem CID131909433
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one
SMILESCc1ccc(-n2ncnc2CCCN2CCCC2=O)c(C)c1
InChIInChI=1S/C17H22N4O/c1-13-7-8-15(14(2)11-13)21-16(18-12-19-21)5-3-9-20-10-4-6-17(20)22/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyWFHFMDSMRZQBOI-UHFFFAOYSA-N
XLogP2.44
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one (CID 131909433) is 1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one is Cc1ccc(-n2ncnc2CCCN2CCCC2=O)c(C)c1.
What is the InChIKey of 1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one?
The InChIKey is WFHFMDSMRZQBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-7-8-15(14(2)11-13)21-16(18-12-19-21)5-3-9-20-10-4-6-17(20)22/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one?
1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one has a molecular weight of 298.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 131909433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).