4-cyclobutyl-1H-1,2,4-triazol-5-one

C6H9N3O — CID 156527938

IUPAC4-cyclobutyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1CCC1
InChIInChI=1S/C6H9N3O/c10-6-8-7-4-9(6)5-2-1-3-5/h4-5H,1-3H2,(H,8,10)
InChIKeyQBMWZTKPKUPHNO-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.30
Rot. Bonds1

About 4-cyclobutyl-1H-1,2,4-triazol-5-one

4-cyclobutyl-1H-1,2,4-triazol-5-one (PubChem CID 156527938) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 4-cyclobutyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclobutyl-1H-1,2,4-triazol-5-one
PubChem CID156527938
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name4-cyclobutyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1CCC1
InChIInChI=1S/C6H9N3O/c10-6-8-7-4-9(6)5-2-1-3-5/h4-5H,1-3H2,(H,8,10)
InChIKeyQBMWZTKPKUPHNO-UHFFFAOYSA-N
XLogP0.30
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-cyclobutyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclobutyl-1H-1,2,4-triazol-5-one (CID 156527938) is 4-cyclobutyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclobutyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclobutyl-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1C1CCC1.
What is the InChIKey of 4-cyclobutyl-1H-1,2,4-triazol-5-one?
The InChIKey is QBMWZTKPKUPHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c10-6-8-7-4-9(6)5-2-1-3-5/h4-5H,1-3H2,(H,8,10).
What are the key properties of 4-cyclobutyl-1H-1,2,4-triazol-5-one?
4-cyclobutyl-1H-1,2,4-triazol-5-one has a molecular weight of 139.16 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 156527938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).