2-(triazinan-5-yl)ethane-1,1,2-triol

C5H13N3O3 — CID 70231219

IUPAC2-(triazinan-5-yl)ethane-1,1,2-triol
SMILESOC(O)C(O)C1CNNNC1
InChIInChI=1S/C5H13N3O3/c9-4(5(10)11)3-1-6-8-7-2-3/h3-11H,1-2H2
InChIKeySHLRSKXXOBLWDX-UHFFFAOYSA-N
MW163.18 g/mol
LogP-3.11
Rot. Bonds2

About 2-(triazinan-5-yl)ethane-1,1,2-triol

2-(triazinan-5-yl)ethane-1,1,2-triol (PubChem CID 70231219) has the molecular formula C5H13N3O3 and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-(triazinan-5-yl)ethane-1,1,2-triol.

Molecular Properties

Compound Name2-(triazinan-5-yl)ethane-1,1,2-triol
PubChem CID70231219
Molecular FormulaC5H13N3O3
Molecular Weight163.18 g/mol
Exact Mass163.10
IUPAC Name2-(triazinan-5-yl)ethane-1,1,2-triol
SMILESOC(O)C(O)C1CNNNC1
InChIInChI=1S/C5H13N3O3/c9-4(5(10)11)3-1-6-8-7-2-3/h3-11H,1-2H2
InChIKeySHLRSKXXOBLWDX-UHFFFAOYSA-N
XLogP-3.11
TPSA96.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500163.18
LogP ≤ 5-3.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(triazinan-5-yl)ethane-1,1,2-triol?
The IUPAC name of 2-(triazinan-5-yl)ethane-1,1,2-triol (CID 70231219) is 2-(triazinan-5-yl)ethane-1,1,2-triol.
What is the SMILES notation for 2-(triazinan-5-yl)ethane-1,1,2-triol?
The canonical SMILES for 2-(triazinan-5-yl)ethane-1,1,2-triol is OC(O)C(O)C1CNNNC1.
What is the InChIKey of 2-(triazinan-5-yl)ethane-1,1,2-triol?
The InChIKey is SHLRSKXXOBLWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O3/c9-4(5(10)11)3-1-6-8-7-2-3/h3-11H,1-2H2.
What are the key properties of 2-(triazinan-5-yl)ethane-1,1,2-triol?
2-(triazinan-5-yl)ethane-1,1,2-triol has a molecular weight of 163.18 g/mol, XLogP of -3.11, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triazinan-5-yl)ethane-1,1,2-triol is sourced from PubChem (CID 70231219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).