2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione

C17H19N3O3 — CID 25199120

IUPAC2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(COCC2CC=CCC2)nc1-c1ccccc1
InChIInChI=1S/C17H19N3O3/c21-16-15(14-9-5-2-6-10-14)19-20(17(22)18-16)12-23-11-13-7-3-1-4-8-13/h1-3,5-6,9-10,13H,4,7-8,11-12H2,(H,18,21,22)
InChIKeyLCSOLYPSXCEUQW-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.93
Rot. Bonds5

About 2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione

2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione (PubChem CID 25199120) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione
PubChem CID25199120
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(COCC2CC=CCC2)nc1-c1ccccc1
InChIInChI=1S/C17H19N3O3/c21-16-15(14-9-5-2-6-10-14)19-20(17(22)18-16)12-23-11-13-7-3-1-4-8-13/h1-3,5-6,9-10,13H,4,7-8,11-12H2,(H,18,21,22)
InChIKeyLCSOLYPSXCEUQW-UHFFFAOYSA-N
XLogP1.93
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione (CID 25199120) is 2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n(COCC2CC=CCC2)nc1-c1ccccc1.
What is the InChIKey of 2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione?
The InChIKey is LCSOLYPSXCEUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-16-15(14-9-5-2-6-10-14)19-20(17(22)18-16)12-23-11-13-7-3-1-4-8-13/h1-3,5-6,9-10,13H,4,7-8,11-12H2,(H,18,21,22).
What are the key properties of 2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione?
2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione has a molecular weight of 313.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-3-en-1-ylmethoxymethyl)-6-phenyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 25199120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).