3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C16H11F2N3O3 — CID 69137791

IUPAC3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cc(Cc2ccc(F)cc2)oc1F)c1ncn[nH]1
InChIInChI=1S/C16H11F2N3O3/c17-10-3-1-9(2-4-10)5-11-6-12(15(18)24-11)13(22)7-14(23)16-19-8-20-21-16/h1-4,6-8,22H,5H2,(H,19,20,21)
InChIKeyJDVRRHDHXUXFDI-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.05
Rot. Bonds5

About 3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69137791) has the molecular formula C16H11F2N3O3 and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69137791
Molecular FormulaC16H11F2N3O3
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cc(Cc2ccc(F)cc2)oc1F)c1ncn[nH]1
InChIInChI=1S/C16H11F2N3O3/c17-10-3-1-9(2-4-10)5-11-6-12(15(18)24-11)13(22)7-14(23)16-19-8-20-21-16/h1-4,6-8,22H,5H2,(H,19,20,21)
InChIKeyJDVRRHDHXUXFDI-UHFFFAOYSA-N
XLogP3.05
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69137791) is 3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1cc(Cc2ccc(F)cc2)oc1F)c1ncn[nH]1.
What is the InChIKey of 3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is JDVRRHDHXUXFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3/c17-10-3-1-9(2-4-10)5-11-6-12(15(18)24-11)13(22)7-14(23)16-19-8-20-21-16/h1-4,6-8,22H,5H2,(H,19,20,21).
What are the key properties of 3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 331.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69137791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).