4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one

C13H13ClN4O — CID 168688096

IUPAC4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2nc(N3CC(Cl)CC3=O)n[nH]2)cc1
InChIInChI=1S/C13H13ClN4O/c1-8-2-4-9(5-3-8)12-15-13(17-16-12)18-7-10(14)6-11(18)19/h2-5,10H,6-7H2,1H3,(H,15,16,17)
InChIKeyGBBQODXCGJFZCK-UHFFFAOYSA-N
MW276.73 g/mol
LogP2.12
Rot. Bonds2

About 4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one

4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one (PubChem CID 168688096) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one
PubChem CID168688096
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2nc(N3CC(Cl)CC3=O)n[nH]2)cc1
InChIInChI=1S/C13H13ClN4O/c1-8-2-4-9(5-3-8)12-15-13(17-16-12)18-7-10(14)6-11(18)19/h2-5,10H,6-7H2,1H3,(H,15,16,17)
InChIKeyGBBQODXCGJFZCK-UHFFFAOYSA-N
XLogP2.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168688095
4-chloro-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-one
CID 168688388
4-chloro-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 168688073
4-chloro-1-(2-methyltetrazol-5-yl)pyrrolidin-2-one
CID 168688452
1-(2-amino-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688085
4-chloro-1-(6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168688343
2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile
CID 168688079
1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688070
1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-chloropyrrolidin-2-one
CID 168689905
1-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-chloropyrrolidin-2-one
CID 168690046
4-chloro-1-(3-hydroxy-6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168688103
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one
CID 168689904

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one (CID 168688096) is 4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one is Cc1ccc(-c2nc(N3CC(Cl)CC3=O)n[nH]2)cc1.
What is the InChIKey of 4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The InChIKey is GBBQODXCGJFZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-8-2-4-9(5-3-8)12-15-13(17-16-12)18-7-10(14)6-11(18)19/h2-5,10H,6-7H2,1H3,(H,15,16,17).
What are the key properties of 4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one?
4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one has a molecular weight of 276.73 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 168688096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).