tris(1,3,5-triazinane-2,4,6-trione);trichloride

C9H9Cl3N9O9-3 — CID 23616476

IUPACtris(1,3,5-triazinane-2,4,6-trione);trichloride
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.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/3C3H3N3O3.3ClH/c3*7-1-4-2(8)6-3(9)5-1;;;/h3*(H3,4,5,6,7,8,9);3*1H/p-3
InChIKeyBHWMGTUPNWNRTN-UHFFFAOYSA-K
MW493.58 g/mol
LogP-15.73
Rot. Bonds

About tris(1,3,5-triazinane-2,4,6-trione);trichloride

tris(1,3,5-triazinane-2,4,6-trione);trichloride (PubChem CID 23616476) has the molecular formula C9H9Cl3N9O9-3 and a molecular weight of 493.58 g/mol. Its IUPAC name is tris(1,3,5-triazinane-2,4,6-trione);trichloride.

Molecular Properties

Compound Nametris(1,3,5-triazinane-2,4,6-trione);trichloride
PubChem CID23616476
Molecular FormulaC9H9Cl3N9O9-3
Molecular Weight493.58 g/mol
Exact Mass491.96
IUPAC Nametris(1,3,5-triazinane-2,4,6-trione);trichloride
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.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/3C3H3N3O3.3ClH/c3*7-1-4-2(8)6-3(9)5-1;;;/h3*(H3,4,5,6,7,8,9);3*1H/p-3
InChIKeyBHWMGTUPNWNRTN-UHFFFAOYSA-K
XLogP-15.73
TPSA295.74 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 5-15.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tris(1,3,5-triazinane-2,4,6-trione);trichloride?
The IUPAC name of tris(1,3,5-triazinane-2,4,6-trione);trichloride (CID 23616476) is tris(1,3,5-triazinane-2,4,6-trione);trichloride.
What is the SMILES notation for tris(1,3,5-triazinane-2,4,6-trione);trichloride?
The canonical SMILES for tris(1,3,5-triazinane-2,4,6-trione);trichloride 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.[Cl-].[Cl-].[Cl-].
What is the InChIKey of tris(1,3,5-triazinane-2,4,6-trione);trichloride?
The InChIKey is BHWMGTUPNWNRTN-UHFFFAOYSA-K. The full InChI is InChI=1S/3C3H3N3O3.3ClH/c3*7-1-4-2(8)6-3(9)5-1;;;/h3*(H3,4,5,6,7,8,9);3*1H/p-3.
What are the key properties of tris(1,3,5-triazinane-2,4,6-trione);trichloride?
tris(1,3,5-triazinane-2,4,6-trione);trichloride has a molecular weight of 493.58 g/mol, XLogP of -15.73, 0 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,3,5-triazinane-2,4,6-trione);trichloride is sourced from PubChem (CID 23616476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).