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

C10H17N3O3 — CID 19775218

IUPAC1-butanoyl-4-butyl-1,2,4-triazolidine-3,5-dione
SMILESCCCCn1c(=O)[nH]n(C(=O)CCC)c1=O
InChIInChI=1S/C10H17N3O3/c1-3-5-7-12-9(15)11-13(10(12)16)8(14)6-4-2/h3-7H2,1-2H3,(H,11,15)
InChIKeySJRWIFQCBBVPCF-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.58
Rot. Bonds5

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

1-butanoyl-4-butyl-1,2,4-triazolidine-3,5-dione (PubChem CID 19775218) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-butanoyl-4-butyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-butanoyl-4-butyl-1,2,4-triazolidine-3,5-dione
PubChem CID19775218
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name1-butanoyl-4-butyl-1,2,4-triazolidine-3,5-dione
SMILESCCCCn1c(=O)[nH]n(C(=O)CCC)c1=O
InChIInChI=1S/C10H17N3O3/c1-3-5-7-12-9(15)11-13(10(12)16)8(14)6-4-2/h3-7H2,1-2H3,(H,11,15)
InChIKeySJRWIFQCBBVPCF-UHFFFAOYSA-N
XLogP0.58
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-4-butyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-butanoyl-4-butyl-1,2,4-triazolidine-3,5-dione (CID 19775218) is 1-butanoyl-4-butyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-butanoyl-4-butyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-butanoyl-4-butyl-1,2,4-triazolidine-3,5-dione is CCCCn1c(=O)[nH]n(C(=O)CCC)c1=O.
What is the InChIKey of 1-butanoyl-4-butyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is SJRWIFQCBBVPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-3-5-7-12-9(15)11-13(10(12)16)8(14)6-4-2/h3-7H2,1-2H3,(H,11,15).
What are the key properties of 1-butanoyl-4-butyl-1,2,4-triazolidine-3,5-dione?
1-butanoyl-4-butyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 227.26 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-4-butyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 19775218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).