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

C15H10FN3O5S — CID 69138031

IUPAC3-[2-(4-fluorophenyl)sulfonylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccoc1S(=O)(=O)c1ccc(F)cc1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H10FN3O5S/c16-10-1-3-11(4-2-10)25(22,23)15-9(5-6-24-15)7-12(20)13(21)14-17-8-18-19-14/h1-6,8H,7H2,(H,17,18,19)
InChIKeyAEOAWBBCZLVHQY-UHFFFAOYSA-N
MW363.33 g/mol
LogP1.36
Rot. Bonds6

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

3-[2-(4-fluorophenyl)sulfonylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69138031) has the molecular formula C15H10FN3O5S and a molecular weight of 363.33 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)sulfonylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)sulfonylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69138031
Molecular FormulaC15H10FN3O5S
Molecular Weight363.33 g/mol
Exact Mass363.03
IUPAC Name3-[2-(4-fluorophenyl)sulfonylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccoc1S(=O)(=O)c1ccc(F)cc1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H10FN3O5S/c16-10-1-3-11(4-2-10)25(22,23)15-9(5-6-24-15)7-12(20)13(21)14-17-8-18-19-14/h1-6,8H,7H2,(H,17,18,19)
InChIKeyAEOAWBBCZLVHQY-UHFFFAOYSA-N
XLogP1.36
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)sulfonylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[2-(4-fluorophenyl)sulfonylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69138031) is 3-[2-(4-fluorophenyl)sulfonylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[2-(4-fluorophenyl)sulfonylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[2-(4-fluorophenyl)sulfonylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1ccoc1S(=O)(=O)c1ccc(F)cc1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[2-(4-fluorophenyl)sulfonylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is AEOAWBBCZLVHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O5S/c16-10-1-3-11(4-2-10)25(22,23)15-9(5-6-24-15)7-12(20)13(21)14-17-8-18-19-14/h1-6,8H,7H2,(H,17,18,19).
What are the key properties of 3-[2-(4-fluorophenyl)sulfonylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[2-(4-fluorophenyl)sulfonylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 363.33 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)sulfonylfuran-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).