2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one

C21H24N4O — CID 56712762

IUPAC2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCc1cccc(Cn2nc(C3CCNCC3)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C21H24N4O/c1-16-6-5-7-17(14-16)15-24-21(26)25(19-8-3-2-4-9-19)20(23-24)18-10-12-22-13-11-18/h2-9,14,18,22H,10-13,15H2,1H3
InChIKeyALGVESFJLQHLKK-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.86
Rot. Bonds4

About 2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one

2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one (PubChem CID 56712762) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one
PubChem CID56712762
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCc1cccc(Cn2nc(C3CCNCC3)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C21H24N4O/c1-16-6-5-7-17(14-16)15-24-21(26)25(19-8-3-2-4-9-19)20(23-24)18-10-12-22-13-11-18/h2-9,14,18,22H,10-13,15H2,1H3
InChIKeyALGVESFJLQHLKK-UHFFFAOYSA-N
XLogP2.86
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one (CID 56712762) is 2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one is Cc1cccc(Cn2nc(C3CCNCC3)n(-c3ccccc3)c2=O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one?
The InChIKey is ALGVESFJLQHLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-16-6-5-7-17(14-16)15-24-21(26)25(19-8-3-2-4-9-19)20(23-24)18-10-12-22-13-11-18/h2-9,14,18,22H,10-13,15H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one?
2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one has a molecular weight of 348.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 56712762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).