(5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

C17H20N4O — CID 157015137

IUPAC(5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESC=C(C)Cn1nc(-c2ccccc2)nc1C[C@H]1CCC(=O)N1
InChIInChI=1S/C17H20N4O/c1-12(2)11-21-15(10-14-8-9-16(22)18-14)19-17(20-21)13-6-4-3-5-7-13/h3-7,14H,1,8-11H2,2H3,(H,18,22)/t14-/m1/s1
InChIKeyXZUDGYXXQXTQDB-CQSZACIVSA-N
MW296.37 g/mol
LogP2.34
Rot. Bonds5

About (5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

(5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (PubChem CID 157015137) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is (5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
PubChem CID157015137
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name(5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESC=C(C)Cn1nc(-c2ccccc2)nc1C[C@H]1CCC(=O)N1
InChIInChI=1S/C17H20N4O/c1-12(2)11-21-15(10-14-8-9-16(22)18-14)19-17(20-21)13-6-4-3-5-7-13/h3-7,14H,1,8-11H2,2H3,(H,18,22)/t14-/m1/s1
InChIKeyXZUDGYXXQXTQDB-CQSZACIVSA-N
XLogP2.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (CID 157015137) is (5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is C=C(C)Cn1nc(-c2ccccc2)nc1C[C@H]1CCC(=O)N1.
What is the InChIKey of (5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is XZUDGYXXQXTQDB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N4O/c1-12(2)11-21-15(10-14-8-9-16(22)18-14)19-17(20-21)13-6-4-3-5-7-13/h3-7,14H,1,8-11H2,2H3,(H,18,22)/t14-/m1/s1.
What are the key properties of (5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
(5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 296.37 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[2-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 157015137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).