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

C16H12FN3O3 — CID 86574833

IUPAC1-[3-[(4-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1occc1Cc1ccc(F)cc1)c1ncn[nH]1
InChIInChI=1S/C16H12FN3O3/c17-12-3-1-10(2-4-12)7-11-5-6-23-15(11)13(21)8-14(22)16-18-9-19-20-16/h1-6,9H,7-8H2,(H,18,19,20)
InChIKeyGFLSETBGDKBOHQ-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.58
Rot. Bonds6

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

1-[3-[(4-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (PubChem CID 86574833) has the molecular formula C16H12FN3O3 and a molecular weight of 313.29 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
PubChem CID86574833
Molecular FormulaC16H12FN3O3
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Name1-[3-[(4-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1occc1Cc1ccc(F)cc1)c1ncn[nH]1
InChIInChI=1S/C16H12FN3O3/c17-12-3-1-10(2-4-12)7-11-5-6-23-15(11)13(21)8-14(22)16-18-9-19-20-16/h1-6,9H,7-8H2,(H,18,19,20)
InChIKeyGFLSETBGDKBOHQ-UHFFFAOYSA-N
XLogP2.58
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[(4-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-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 1-[3-[(4-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The IUPAC name of 1-[3-[(4-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (CID 86574833) is 1-[3-[(4-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is O=C(CC(=O)c1occc1Cc1ccc(F)cc1)c1ncn[nH]1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The InChIKey is GFLSETBGDKBOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c17-12-3-1-10(2-4-12)7-11-5-6-23-15(11)13(21)8-14(22)16-18-9-19-20-16/h1-6,9H,7-8H2,(H,18,19,20).
What are the key properties of 1-[3-[(4-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
1-[3-[(4-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione has a molecular weight of 313.29 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is sourced from PubChem (CID 86574833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).