3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C17H13N3O5 — CID 69137700

IUPAC3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCC(=O)c1ccc(Oc2ccoc2CC(=O)C(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C17H13N3O5/c1-10(21)11-2-4-12(5-3-11)25-14-6-7-24-15(14)8-13(22)16(23)17-18-9-19-20-17/h2-7,9H,8H2,1H3,(H,18,19,20)
InChIKeyBRMLSZVXDBLVJL-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.39
Rot. Bonds7

About 3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69137700) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69137700
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCC(=O)c1ccc(Oc2ccoc2CC(=O)C(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C17H13N3O5/c1-10(21)11-2-4-12(5-3-11)25-14-6-7-24-15(14)8-13(22)16(23)17-18-9-19-20-17/h2-7,9H,8H2,1H3,(H,18,19,20)
InChIKeyBRMLSZVXDBLVJL-UHFFFAOYSA-N
XLogP2.39
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione 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 3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69137700) is 3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is CC(=O)c1ccc(Oc2ccoc2CC(=O)C(=O)c2ncn[nH]2)cc1.
What is the InChIKey of 3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is BRMLSZVXDBLVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-10(21)11-2-4-12(5-3-11)25-14-6-7-24-15(14)8-13(22)16(23)17-18-9-19-20-17/h2-7,9H,8H2,1H3,(H,18,19,20).
What are the key properties of 3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 339.31 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-acetylphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69137700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).