1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide

C15H10FN3O5S — CID 69137884

IUPAC1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide
SMILESO=C(C=C(O)c1ncn[nH]1)c1occc1F.O=S1(=O)c2cccc1c2
InChIInChI=1S/C9H6FN3O3.C6H4O2S/c10-5-1-2-16-8(5)6(14)3-7(15)9-11-4-12-13-9;7-9(8)5-2-1-3-6(9)4-5/h1-4,15H,(H,11,12,13);1-4H
InChIKeyDKMFAOFSGLKPML-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.15
Rot. Bonds3

About 1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide

1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide (PubChem CID 69137884) has the molecular formula C15H10FN3O5S and a molecular weight of 363.33 g/mol. Its IUPAC name is 1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide.

Molecular Properties

Compound Name1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide
PubChem CID69137884
Molecular FormulaC15H10FN3O5S
Molecular Weight363.33 g/mol
Exact Mass363.03
IUPAC Name1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide
SMILESO=C(C=C(O)c1ncn[nH]1)c1occc1F.O=S1(=O)c2cccc1c2
InChIInChI=1S/C9H6FN3O3.C6H4O2S/c10-5-1-2-16-8(5)6(14)3-7(15)9-11-4-12-13-9;7-9(8)5-2-1-3-6(9)4-5/h1-4,15H,(H,11,12,13);1-4H
InChIKeyDKMFAOFSGLKPML-UHFFFAOYSA-N
XLogP2.15
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 69138346
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CID 69138424
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CID 69138719
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CID 69140005

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide?
The IUPAC name of 1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide (CID 69137884) is 1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide.
What is the SMILES notation for 1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide?
The canonical SMILES for 1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide is O=C(C=C(O)c1ncn[nH]1)c1occc1F.O=S1(=O)c2cccc1c2.
What is the InChIKey of 1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide?
The InChIKey is DKMFAOFSGLKPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O3.C6H4O2S/c10-5-1-2-16-8(5)6(14)3-7(15)9-11-4-12-13-9;7-9(8)5-2-1-3-6(9)4-5/h1-4,15H,(H,11,12,13);1-4H.
What are the key properties of 1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide?
1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide has a molecular weight of 363.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorofuran-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;6λ6-thiabicyclo[3.1.1]hepta-1(7),2,4-triene 6,6-dioxide is sourced from PubChem (CID 69137884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).