1-butyl-1,2,4-triazolidine-3,5-dione

C6H11N3O2 — CID 21276969

IUPAC1-butyl-1,2,4-triazolidine-3,5-dione
SMILESCCCCn1[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-2-3-4-9-6(11)7-5(10)8-9/h2-4H2,1H3,(H2,7,8,10,11)
InChIKeyKJJOVLWUCDPOLX-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.34
Rot. Bonds3

About 1-butyl-1,2,4-triazolidine-3,5-dione

1-butyl-1,2,4-triazolidine-3,5-dione (PubChem CID 21276969) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 1-butyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-butyl-1,2,4-triazolidine-3,5-dione
PubChem CID21276969
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name1-butyl-1,2,4-triazolidine-3,5-dione
SMILESCCCCn1[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-2-3-4-9-6(11)7-5(10)8-9/h2-4H2,1H3,(H2,7,8,10,11)
InChIKeyKJJOVLWUCDPOLX-UHFFFAOYSA-N
XLogP-0.34
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-butyl-1,2,4-triazolidine-3,5-dione (CID 21276969) is 1-butyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-butyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-butyl-1,2,4-triazolidine-3,5-dione is CCCCn1[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is KJJOVLWUCDPOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-2-3-4-9-6(11)7-5(10)8-9/h2-4H2,1H3,(H2,7,8,10,11).
What are the key properties of 1-butyl-1,2,4-triazolidine-3,5-dione?
1-butyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 157.17 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 21276969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).