1,3,5-triazinane-2,4,6-trione

C12H12N12O12 — CID 70532837

IUPAC1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/4C3H3N3O3/c4*7-1-4-2(8)6-3(9)5-1/h4*(H3,4,5,6,7,8,9)
InChIKeyZDVWFUIGAWBVJX-UHFFFAOYSA-N
MW516.30 g/mol
LogP-8.99
Rot. Bonds

About 1,3,5-triazinane-2,4,6-trione

1,3,5-triazinane-2,4,6-trione (PubChem CID 70532837) has the molecular formula C12H12N12O12 and a molecular weight of 516.30 g/mol. Its IUPAC name is 1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-triazinane-2,4,6-trione
PubChem CID70532837
Molecular FormulaC12H12N12O12
Molecular Weight516.30 g/mol
Exact Mass516.07
IUPAC Name1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/4C3H3N3O3/c4*7-1-4-2(8)6-3(9)5-1/h4*(H3,4,5,6,7,8,9)
InChIKeyZDVWFUIGAWBVJX-UHFFFAOYSA-N
XLogP-8.99
TPSA394.32 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500516.30
LogP ≤ 5-8.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-triazinane-2,4,6-trione (CID 70532837) is 1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-triazinane-2,4,6-trione is O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 1,3,5-triazinane-2,4,6-trione?
The InChIKey is ZDVWFUIGAWBVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C3H3N3O3/c4*7-1-4-2(8)6-3(9)5-1/h4*(H3,4,5,6,7,8,9).
What are the key properties of 1,3,5-triazinane-2,4,6-trione?
1,3,5-triazinane-2,4,6-trione has a molecular weight of 516.30 g/mol, XLogP of -8.99, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 70532837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).