3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione

C16H24N6O3 — CID 155031476

IUPAC3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione
SMILESCCn1c(/C=C(\C)N2CCNCC2)nn(C2CCC(=O)NC2=O)c1=O
InChIInChI=1S/C16H24N6O3/c1-3-21-13(10-11(2)20-8-6-17-7-9-20)19-22(16(21)25)12-4-5-14(23)18-15(12)24/h10,12,17H,3-9H2,1-2H3,(H,18,23,24)/b11-10+
InChIKeyCQVQIHQSJAUZFX-ZHACJKMWSA-N
MW348.41 g/mol
LogP-0.69
Rot. Bonds4

About 3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione

3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione (PubChem CID 155031476) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione
PubChem CID155031476
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione
SMILESCCn1c(/C=C(\C)N2CCNCC2)nn(C2CCC(=O)NC2=O)c1=O
InChIInChI=1S/C16H24N6O3/c1-3-21-13(10-11(2)20-8-6-17-7-9-20)19-22(16(21)25)12-4-5-14(23)18-15(12)24/h10,12,17H,3-9H2,1-2H3,(H,18,23,24)/b11-10+
InChIKeyCQVQIHQSJAUZFX-ZHACJKMWSA-N
XLogP-0.69
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione (CID 155031476) is 3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione is CCn1c(/C=C(\C)N2CCNCC2)nn(C2CCC(=O)NC2=O)c1=O.
What is the InChIKey of 3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione?
The InChIKey is CQVQIHQSJAUZFX-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H24N6O3/c1-3-21-13(10-11(2)20-8-6-17-7-9-20)19-22(16(21)25)12-4-5-14(23)18-15(12)24/h10,12,17H,3-9H2,1-2H3,(H,18,23,24)/b11-10+.
What are the key properties of 3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione?
3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione has a molecular weight of 348.41 g/mol, XLogP of -0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155031476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).