1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione

C20H35N3O4 — CID 118351675

IUPAC1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione
SMILESCCCC(C)CCCn1c(=O)n(CCCC2CO2)c(=O)n1CCCC1CO1
InChIInChI=1S/C20H35N3O4/c1-3-7-16(2)8-4-12-22-19(24)21(11-5-9-17-14-26-17)20(25)23(22)13-6-10-18-15-27-18/h16-18H,3-15H2,1-2H3
InChIKeyHIVZVKZCUPIDLP-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.39
Rot. Bonds14

About 1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione

1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione (PubChem CID 118351675) has the molecular formula C20H35N3O4 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione
PubChem CID118351675
Molecular FormulaC20H35N3O4
Molecular Weight381.52 g/mol
Exact Mass381.26
IUPAC Name1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione
SMILESCCCC(C)CCCn1c(=O)n(CCCC2CO2)c(=O)n1CCCC1CO1
InChIInChI=1S/C20H35N3O4/c1-3-7-16(2)8-4-12-22-19(24)21(11-5-9-17-14-26-17)20(25)23(22)13-6-10-18-15-27-18/h16-18H,3-15H2,1-2H3
InChIKeyHIVZVKZCUPIDLP-UHFFFAOYSA-N
XLogP2.39
TPSA73.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione (CID 118351675) is 1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione is CCCC(C)CCCn1c(=O)n(CCCC2CO2)c(=O)n1CCCC1CO1.
What is the InChIKey of 1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione?
The InChIKey is HIVZVKZCUPIDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4/c1-3-7-16(2)8-4-12-22-19(24)21(11-5-9-17-14-26-17)20(25)23(22)13-6-10-18-15-27-18/h16-18H,3-15H2,1-2H3.
What are the key properties of 1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione?
1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 381.52 g/mol, XLogP of 2.39, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 118351675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).