4-butan-2-yl-1,2,4-triazolidin-3-one

C6H13N3O — CID 141022388

IUPAC4-butan-2-yl-1,2,4-triazolidin-3-one
SMILESCCC(C)N1CNNC1=O
InChIInChI=1S/C6H13N3O/c1-3-5(2)9-4-7-8-6(9)10/h5,7H,3-4H2,1-2H3,(H,8,10)
InChIKeyDXCADWLLUHWWCS-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.27
Rot. Bonds2

About 4-butan-2-yl-1,2,4-triazolidin-3-one

4-butan-2-yl-1,2,4-triazolidin-3-one (PubChem CID 141022388) has the molecular formula C6H13N3O and a molecular weight of 143.19 g/mol. Its IUPAC name is 4-butan-2-yl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-butan-2-yl-1,2,4-triazolidin-3-one
PubChem CID141022388
Molecular FormulaC6H13N3O
Molecular Weight143.19 g/mol
Exact Mass143.11
IUPAC Name4-butan-2-yl-1,2,4-triazolidin-3-one
SMILESCCC(C)N1CNNC1=O
InChIInChI=1S/C6H13N3O/c1-3-5(2)9-4-7-8-6(9)10/h5,7H,3-4H2,1-2H3,(H,8,10)
InChIKeyDXCADWLLUHWWCS-UHFFFAOYSA-N
XLogP0.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1-butan-2-yldiaziridine
CID 541449
4-hexan-3-yl-1,2,4-triazinan-3-one
CID 145049642
1-butan-2-yl-1,4-diazocan-2-one
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1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid
CID 4777950
(1-butan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168674784
1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one
CID 158398209
(1-butan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl chloride
CID 168672525
7-butan-2-yl-8,9-dihydropurine
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CID 59982778

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1,2,4-triazolidin-3-one?
The IUPAC name of 4-butan-2-yl-1,2,4-triazolidin-3-one (CID 141022388) is 4-butan-2-yl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-butan-2-yl-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-butan-2-yl-1,2,4-triazolidin-3-one is CCC(C)N1CNNC1=O.
What is the InChIKey of 4-butan-2-yl-1,2,4-triazolidin-3-one?
The InChIKey is DXCADWLLUHWWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O/c1-3-5(2)9-4-7-8-6(9)10/h5,7H,3-4H2,1-2H3,(H,8,10).
What are the key properties of 4-butan-2-yl-1,2,4-triazolidin-3-one?
4-butan-2-yl-1,2,4-triazolidin-3-one has a molecular weight of 143.19 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 141022388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).