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

C13H11N3O3 — CID 148500489

IUPAC1-but-3-ynyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione
SMILESC#CCCn1c(=O)n(CC#C)c(=O)n(CC#C)c1=O
InChIInChI=1S/C13H11N3O3/c1-4-7-10-16-12(18)14(8-5-2)11(17)15(9-6-3)13(16)19/h1-3H,7-10H2
InChIKeyMKNZALLTBDEJFX-UHFFFAOYSA-N
MW257.25 g/mol
LogP-1.54
Rot. Bonds4

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

1-but-3-ynyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 148500489) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-but-3-ynyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-but-3-ynyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID148500489
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name1-but-3-ynyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione
SMILESC#CCCn1c(=O)n(CC#C)c(=O)n(CC#C)c1=O
InChIInChI=1S/C13H11N3O3/c1-4-7-10-16-12(18)14(8-5-2)11(17)15(9-6-3)13(16)19/h1-3H,7-10H2
InChIKeyMKNZALLTBDEJFX-UHFFFAOYSA-N
XLogP-1.54
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-1.54
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-but-3-ynyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-but-3-ynyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione (CID 148500489) is 1-but-3-ynyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-but-3-ynyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-but-3-ynyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione is C#CCCn1c(=O)n(CC#C)c(=O)n(CC#C)c1=O.
What is the InChIKey of 1-but-3-ynyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is MKNZALLTBDEJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-4-7-10-16-12(18)14(8-5-2)11(17)15(9-6-3)13(16)19/h1-3H,7-10H2.
What are the key properties of 1-but-3-ynyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione?
1-but-3-ynyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 257.25 g/mol, XLogP of -1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 148500489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).