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

C16H12FN3O3 — CID 69139360

IUPAC3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1coc(Cc2ccccc2F)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H12FN3O3/c17-13-4-2-1-3-11(13)7-12-5-10(8-23-12)6-14(21)15(22)16-18-9-19-20-16/h1-5,8-9H,6-7H2,(H,18,19,20)
InChIKeyKDRAEKDZVVEGPO-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.12
Rot. Bonds6

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

3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69139360) has the molecular formula C16H12FN3O3 and a molecular weight of 313.29 g/mol. Its IUPAC name is 3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69139360
Molecular FormulaC16H12FN3O3
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Name3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1coc(Cc2ccccc2F)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H12FN3O3/c17-13-4-2-1-3-11(13)7-12-5-10(8-23-12)6-14(21)15(22)16-18-9-19-20-16/h1-5,8-9H,6-7H2,(H,18,19,20)
InChIKeyKDRAEKDZVVEGPO-UHFFFAOYSA-N
XLogP2.12
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.12
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

3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138478
1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]propane-1,2-dione
CID 69138377
3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140222
3-[5-[(2-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140003
3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139365
1-(1H-1,2,4-triazol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]propane-1,2-dione
CID 69138397
3-[2-(4-fluorophenyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141545
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-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138317
3-[5-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141285
3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139289
3-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141651

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69139360) is 3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1coc(Cc2ccccc2F)c1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is KDRAEKDZVVEGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c17-13-4-2-1-3-11(13)7-12-5-10(8-23-12)6-14(21)15(22)16-18-9-19-20-16/h1-5,8-9H,6-7H2,(H,18,19,20).
What are the key properties of 3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 313.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69139360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).