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

C16H11F2N3O3 — CID 69138478

IUPAC3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccc(Cc2cc(F)ccc2F)o1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H11F2N3O3/c17-10-1-4-13(18)9(5-10)6-11-2-3-12(24-11)7-14(22)15(23)16-19-8-20-21-16/h1-5,8H,6-7H2,(H,19,20,21)
InChIKeyXRJQJUAVOONATA-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.26
Rot. Bonds6

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

3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69138478) has the molecular formula C16H11F2N3O3 and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69138478
Molecular FormulaC16H11F2N3O3
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccc(Cc2cc(F)ccc2F)o1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H11F2N3O3/c17-10-1-4-13(18)9(5-10)6-11-2-3-12(24-11)7-14(22)15(23)16-19-8-20-21-16/h1-5,8H,6-7H2,(H,19,20,21)
InChIKeyXRJQJUAVOONATA-UHFFFAOYSA-N
XLogP2.26
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

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
3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139289
3-[5-[(3-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69137990
3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139529
3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139360
3-[2-(4-fluorophenyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141545
3-[4-(4-fluorophenyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138100
3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138570
3-[5-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138317
3-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141651
3-[4-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138313
3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,2-oxazol-3-yl)propane-1,2-dione
CID 68555967

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69138478) is 3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1ccc(Cc2cc(F)ccc2F)o1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is XRJQJUAVOONATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3/c17-10-1-4-13(18)9(5-10)6-11-2-3-12(24-11)7-14(22)15(23)16-19-8-20-21-16/h1-5,8H,6-7H2,(H,19,20,21).
What are the key properties of 3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 331.28 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).