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

C9H7N3O3 — CID 71814481

IUPAC1-(furan-2-yl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ccco1)c1ncn[nH]1
InChIInChI=1S/C9H7N3O3/c13-6(8-2-1-3-15-8)4-7(14)9-10-5-11-12-9/h1-3,5H,4H2,(H,10,11,12)
InChIKeyOJZZFNYECZVEJQ-UHFFFAOYSA-N
MW205.17 g/mol
LogP0.85
Rot. Bonds4

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

1-(furan-2-yl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (PubChem CID 71814481) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 1-(furan-2-yl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(furan-2-yl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
PubChem CID71814481
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name1-(furan-2-yl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ccco1)c1ncn[nH]1
InChIInChI=1S/C9H7N3O3/c13-6(8-2-1-3-15-8)4-7(14)9-10-5-11-12-9/h1-3,5H,4H2,(H,10,11,12)
InChIKeyOJZZFNYECZVEJQ-UHFFFAOYSA-N
XLogP0.85
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The IUPAC name of 1-(furan-2-yl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (CID 71814481) is 1-(furan-2-yl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-(furan-2-yl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The canonical SMILES for 1-(furan-2-yl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is O=C(CC(=O)c1ccco1)c1ncn[nH]1.
What is the InChIKey of 1-(furan-2-yl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The InChIKey is OJZZFNYECZVEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c13-6(8-2-1-3-15-8)4-7(14)9-10-5-11-12-9/h1-3,5H,4H2,(H,10,11,12).
What are the key properties of 1-(furan-2-yl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
1-(furan-2-yl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione has a molecular weight of 205.17 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is sourced from PubChem (CID 71814481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).