3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one

C9H13N3O — CID 126953769

IUPAC3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(C2CCC2)n[nH]c1=O
InChIInChI=1S/C9H13N3O/c1-2-6-12-8(7-4-3-5-7)10-11-9(12)13/h2,7H,1,3-6H2,(H,11,13)
InChIKeyZYFMAPHVROPPDL-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.02
Rot. Bonds3

About 3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one

3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one (PubChem CID 126953769) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
PubChem CID126953769
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(C2CCC2)n[nH]c1=O
InChIInChI=1S/C9H13N3O/c1-2-6-12-8(7-4-3-5-7)10-11-9(12)13/h2,7H,1,3-6H2,(H,11,13)
InChIKeyZYFMAPHVROPPDL-UHFFFAOYSA-N
XLogP1.02
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one (CID 126953769) is 3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one is C=CCn1c(C2CCC2)n[nH]c1=O.
What is the InChIKey of 3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZYFMAPHVROPPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-2-6-12-8(7-4-3-5-7)10-11-9(12)13/h2,7H,1,3-6H2,(H,11,13).
What are the key properties of 3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one has a molecular weight of 179.22 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126953769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).