3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione

C15H16N4O3 — CID 135273161

IUPAC3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione
SMILESCc1cccc(-c2nn(C3CCC(=O)NC3=O)c(=O)n2C)c1
InChIInChI=1S/C15H16N4O3/c1-9-4-3-5-10(8-9)13-17-19(15(22)18(13)2)11-6-7-12(20)16-14(11)21/h3-5,8,11H,6-7H2,1-2H3,(H,16,20,21)
InChIKeyVUKZUMMXIMYZBX-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.53
Rot. Bonds2

About 3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione

3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione (PubChem CID 135273161) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione
PubChem CID135273161
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione
SMILESCc1cccc(-c2nn(C3CCC(=O)NC3=O)c(=O)n2C)c1
InChIInChI=1S/C15H16N4O3/c1-9-4-3-5-10(8-9)13-17-19(15(22)18(13)2)11-6-7-12(20)16-14(11)21/h3-5,8,11H,6-7H2,1-2H3,(H,16,20,21)
InChIKeyVUKZUMMXIMYZBX-UHFFFAOYSA-N
XLogP0.53
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione (CID 135273161) is 3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione is Cc1cccc(-c2nn(C3CCC(=O)NC3=O)c(=O)n2C)c1.
What is the InChIKey of 3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione?
The InChIKey is VUKZUMMXIMYZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-9-4-3-5-10(8-9)13-17-19(15(22)18(13)2)11-6-7-12(20)16-14(11)21/h3-5,8,11H,6-7H2,1-2H3,(H,16,20,21).
What are the key properties of 3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione?
3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione has a molecular weight of 300.32 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 135273161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).