1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione

C5H7N3O6 — CID 67709709

IUPAC1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(C(O)C(O)O)c(=O)[nH]1
InChIInChI=1S/C5H7N3O6/c9-1(2(10)11)8-4(13)6-3(12)7-5(8)14/h1-2,9-11H,(H2,6,7,12,13,14)
InChIKeyUPJLYLVKOZSZJK-UHFFFAOYSA-N
MW205.13 g/mol
LogP-3.97
Rot. Bonds2

About 1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione

1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 67709709) has the molecular formula C5H7N3O6 and a molecular weight of 205.13 g/mol. Its IUPAC name is 1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID67709709
Molecular FormulaC5H7N3O6
Molecular Weight205.13 g/mol
Exact Mass205.03
IUPAC Name1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(C(O)C(O)O)c(=O)[nH]1
InChIInChI=1S/C5H7N3O6/c9-1(2(10)11)8-4(13)6-3(12)7-5(8)14/h1-2,9-11H,(H2,6,7,12,13,14)
InChIKeyUPJLYLVKOZSZJK-UHFFFAOYSA-N
XLogP-3.97
TPSA148.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.13
LogP ≤ 5-3.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-Hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 18520329
1,3-Bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 57123327
1-(1,2-Dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 20516606
1-(1,1,2-Trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 21712915
1-(2,2,2-Trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 21894008
1-(2,2-Dihydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 23290049
1-(1,1,2,2-Tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 69503378
1-(1,2,2,2-Tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 87864119
1-(2,2-Dihydroxyethyl)-3-methyl-1,3,5-triazinane-2,4,6-trione
CID 140244986
1-(2-Hydroxyethyl)-3-methyl-1,3,5-triazinane-2,4,6-trione
CID 163908759
1-Hydroxy-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 177731889

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 67709709) is 1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione is O=c1[nH]c(=O)n(C(O)C(O)O)c(=O)[nH]1.
What is the InChIKey of 1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UPJLYLVKOZSZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O6/c9-1(2(10)11)8-4(13)6-3(12)7-5(8)14/h1-2,9-11H,(H2,6,7,12,13,14).
What are the key properties of 1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 205.13 g/mol, XLogP of -3.97, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 67709709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).