6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione

C13H15N3O4 — CID 5271005

IUPAC6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(COCCO)nc1Cc1ccccc1
InChIInChI=1S/C13H15N3O4/c17-6-7-20-9-16-13(19)14-12(18)11(15-16)8-10-4-2-1-3-5-10/h1-5,17H,6-9H2,(H,14,18,19)
InChIKeyXLHDJODNEUNUMD-UHFFFAOYSA-N
MW277.28 g/mol
LogP-0.51
Rot. Bonds6

About 6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione

6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione (PubChem CID 5271005) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione
PubChem CID5271005
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(COCCO)nc1Cc1ccccc1
InChIInChI=1S/C13H15N3O4/c17-6-7-20-9-16-13(19)14-12(18)11(15-16)8-10-4-2-1-3-5-10/h1-5,17H,6-9H2,(H,14,18,19)
InChIKeyXLHDJODNEUNUMD-UHFFFAOYSA-N
XLogP-0.51
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione (CID 5271005) is 6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n(COCCO)nc1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is XLHDJODNEUNUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-6-7-20-9-16-13(19)14-12(18)11(15-16)8-10-4-2-1-3-5-10/h1-5,17H,6-9H2,(H,14,18,19).
What are the key properties of 6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione?
6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 277.28 g/mol, XLogP of -0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 5271005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).