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

C16H11F2N3O3 — CID 69138476

IUPAC1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1ccc(Cc2cc(F)ccc2F)o1
InChIInChI=1S/C16H11F2N3O3/c17-10-1-3-12(18)9(5-10)6-11-2-4-15(24-11)13(22)7-14(23)16-19-8-20-21-16/h1-5,7-8,23H,6H2,(H,19,20,21)
InChIKeyZWJZJJXTVWLDQB-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.05
Rot. Bonds5

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

1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138476) has the molecular formula C16H11F2N3O3 and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138476
Molecular FormulaC16H11F2N3O3
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1ccc(Cc2cc(F)ccc2F)o1
InChIInChI=1S/C16H11F2N3O3/c17-10-1-3-12(18)9(5-10)6-11-2-4-15(24-11)13(22)7-14(23)16-19-8-20-21-16/h1-5,7-8,23H,6H2,(H,19,20,21)
InChIKeyZWJZJJXTVWLDQB-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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Related Compounds

3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138478
(Z)-1-[5-(2,4-difluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 22209646
3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139946
1-[4-(4-fluorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139552
(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one
CID 6478848
6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid
CID 6478850
1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139495
1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140577
(E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one
CID 22209642
3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[3-[[4-(trifluoromethyl)phenyl]methyl]furan-2-yl]prop-2-en-1-one
CID 69139156
1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one
CID 509499
1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139005

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69138476) is 1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1ncn[nH]1)c1ccc(Cc2cc(F)ccc2F)o1.
What is the InChIKey of 1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is ZWJZJJXTVWLDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3/c17-10-1-3-12(18)9(5-10)6-11-2-4-15(24-11)13(22)7-14(23)16-19-8-20-21-16/h1-5,7-8,23H,6H2,(H,19,20,21).
What are the key properties of 1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(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 1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).