1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione

C12H9N3O3 — CID 579126

IUPAC1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione
SMILESC#CCn1c(=O)n(CC#C)c(=O)n(CC#C)c1=O
InChIInChI=1S/C12H9N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h1-3H,7-9H2
InChIKeyZZNPHULACRQIKD-UHFFFAOYSA-N
MW243.22 g/mol
LogP-1.93
Rot. Bonds3

About 1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 579126) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID579126
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione
SMILESC#CCn1c(=O)n(CC#C)c(=O)n(CC#C)c1=O
InChIInChI=1S/C12H9N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h1-3H,7-9H2
InChIKeyZZNPHULACRQIKD-UHFFFAOYSA-N
XLogP-1.93
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione (CID 579126) is 1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione is C#CCn1c(=O)n(CC#C)c(=O)n(CC#C)c1=O.
What is the InChIKey of 1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is ZZNPHULACRQIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h1-3H,7-9H2.
What are the key properties of 1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 243.22 g/mol, XLogP of -1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 579126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).