6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione

C13H13N3O3 — CID 25199124

IUPAC6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione
SMILESC=CCOCn1nc(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C13H13N3O3/c1-2-8-19-9-16-13(18)14-12(17)11(15-16)10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,17,18)
InChIKeyPQSNXQCMOVDNHA-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.76
Rot. Bonds5

About 6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione

6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione (PubChem CID 25199124) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione
PubChem CID25199124
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione
SMILESC=CCOCn1nc(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C13H13N3O3/c1-2-8-19-9-16-13(18)14-12(17)11(15-16)10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,17,18)
InChIKeyPQSNXQCMOVDNHA-UHFFFAOYSA-N
XLogP0.76
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione (CID 25199124) is 6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione is C=CCOCn1nc(-c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is PQSNXQCMOVDNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-2-8-19-9-16-13(18)14-12(17)11(15-16)10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,17,18).
What are the key properties of 6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione?
6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 259.27 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-(prop-2-enoxymethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 25199124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).