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

C18H21N3O6 — CID 175444509

IUPAC1,3,5-tris(2-prop-1-ynoxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC#COCCn1c(=O)n(CCOC#CC)c(=O)n(CCOC#CC)c1=O
InChIInChI=1S/C18H21N3O6/c1-4-10-25-13-7-19-16(22)20(8-14-26-11-5-2)18(24)21(17(19)23)9-15-27-12-6-3/h7-9,13-15H2,1-3H3
InChIKeyUVKLGQSCVWMYHG-UHFFFAOYSA-N
MW375.38 g/mol
LogP-0.84
Rot. Bonds9

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

1,3,5-tris(2-prop-1-ynoxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 175444509) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 1,3,5-tris(2-prop-1-ynoxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(2-prop-1-ynoxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID175444509
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name1,3,5-tris(2-prop-1-ynoxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC#COCCn1c(=O)n(CCOC#CC)c(=O)n(CCOC#CC)c1=O
InChIInChI=1S/C18H21N3O6/c1-4-10-25-13-7-19-16(22)20(8-14-26-11-5-2)18(24)21(17(19)23)9-15-27-12-6-3/h7-9,13-15H2,1-3H3
InChIKeyUVKLGQSCVWMYHG-UHFFFAOYSA-N
XLogP-0.84
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(2-prop-1-ynoxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(2-prop-1-ynoxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 175444509) is 1,3,5-tris(2-prop-1-ynoxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(2-prop-1-ynoxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(2-prop-1-ynoxyethyl)-1,3,5-triazinane-2,4,6-trione is CC#COCCn1c(=O)n(CCOC#CC)c(=O)n(CCOC#CC)c1=O.
What is the InChIKey of 1,3,5-tris(2-prop-1-ynoxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UVKLGQSCVWMYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-4-10-25-13-7-19-16(22)20(8-14-26-11-5-2)18(24)21(17(19)23)9-15-27-12-6-3/h7-9,13-15H2,1-3H3.
What are the key properties of 1,3,5-tris(2-prop-1-ynoxyethyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(2-prop-1-ynoxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 375.38 g/mol, XLogP of -0.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2-prop-1-ynoxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 175444509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).