4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione

C14H23N3O6 — CID 88623788

IUPAC4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione
SMILESCCCOCC(O)Cn1c(=O)n(CC2CO2)n(CC2CO2)c1=O
InChIInChI=1S/C14H23N3O6/c1-2-3-21-7-10(18)4-15-13(19)16(5-11-8-22-11)17(14(15)20)6-12-9-23-12/h10-12,18H,2-9H2,1H3
InChIKeyKQQBYLQEWMYFFH-UHFFFAOYSA-N
MW329.35 g/mol
LogP-1.60
Rot. Bonds10

About 4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione

4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione (PubChem CID 88623788) has the molecular formula C14H23N3O6 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione
PubChem CID88623788
Molecular FormulaC14H23N3O6
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione
SMILESCCCOCC(O)Cn1c(=O)n(CC2CO2)n(CC2CO2)c1=O
InChIInChI=1S/C14H23N3O6/c1-2-3-21-7-10(18)4-15-13(19)16(5-11-8-22-11)17(14(15)20)6-12-9-23-12/h10-12,18H,2-9H2,1H3
InChIKeyKQQBYLQEWMYFFH-UHFFFAOYSA-N
XLogP-1.60
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 5-1.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione (CID 88623788) is 4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione is CCCOCC(O)Cn1c(=O)n(CC2CO2)n(CC2CO2)c1=O.
What is the InChIKey of 4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione?
The InChIKey is KQQBYLQEWMYFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O6/c1-2-3-21-7-10(18)4-15-13(19)16(5-11-8-22-11)17(14(15)20)6-12-9-23-12/h10-12,18H,2-9H2,1H3.
What are the key properties of 4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione?
4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione has a molecular weight of 329.35 g/mol, XLogP of -1.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-propoxypropyl)-1,2-bis(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 88623788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).