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

C11H9N3O4 — CID 69140779

IUPAC3-(5-acetylfuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCC(=O)c1ccc(CC(=O)C(=O)c2ncn[nH]2)o1
InChIInChI=1S/C11H9N3O4/c1-6(15)9-3-2-7(18-9)4-8(16)10(17)11-12-5-13-14-11/h2-3,5H,4H2,1H3,(H,12,13,14)
InChIKeyHNORFXDIEDPCSP-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.59
Rot. Bonds5

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

3-(5-acetylfuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69140779) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 3-(5-acetylfuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-(5-acetylfuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69140779
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name3-(5-acetylfuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCC(=O)c1ccc(CC(=O)C(=O)c2ncn[nH]2)o1
InChIInChI=1S/C11H9N3O4/c1-6(15)9-3-2-7(18-9)4-8(16)10(17)11-12-5-13-14-11/h2-3,5H,4H2,1H3,(H,12,13,14)
InChIKeyHNORFXDIEDPCSP-UHFFFAOYSA-N
XLogP0.59
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-1-{5-[(4-fluorophenyl)methyl]furan-2-yl}-3-hydroxy-3-(1H-1,2,4-triazol-3-yl)prop-2-en-1-one
CID 9796829
1-(2-furyl)-3-(4H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 71814481
1-[3-[(4-fluorophenyl)methyl]-2-furyl]-3-(4H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 86574833
1-[5-[(3-fluorophenyl)methyl]-2-furyl]-3-(1H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 16073038
3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 68554824
3-[3-(2-fluorophenyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138216
3-[5-[(3-fluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138281
3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138478
3-[5-(3-fluorophenyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138651
3-[5-[(2,6-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138791
3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139289
3-[5-(4-fluorophenyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139303

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetylfuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-(5-acetylfuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69140779) is 3-(5-acetylfuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-(5-acetylfuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-(5-acetylfuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is CC(=O)c1ccc(CC(=O)C(=O)c2ncn[nH]2)o1.
What is the InChIKey of 3-(5-acetylfuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is HNORFXDIEDPCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c1-6(15)9-3-2-7(18-9)4-8(16)10(17)11-12-5-13-14-11/h2-3,5H,4H2,1H3,(H,12,13,14).
What are the key properties of 3-(5-acetylfuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-(5-acetylfuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 247.21 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetylfuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69140779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).