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

C17H11F4N3O3 — CID 69137782

IUPAC3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propane-1,2-dione
SMILESO=C(Cc1ccc(Cc2ccc(F)cc2)o1)C(=O)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C17H11F4N3O3/c18-10-3-1-9(2-4-10)7-11-5-6-12(27-11)8-13(25)14(26)15-22-16(24-23-15)17(19,20)21/h1-6H,7-8H2,(H,22,23,24)
InChIKeyZGYMBKBRBBBJKF-UHFFFAOYSA-N
MW381.29 g/mol
LogP3.14
Rot. Bonds6

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

3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propane-1,2-dione (PubChem CID 69137782) has the molecular formula C17H11F4N3O3 and a molecular weight of 381.29 g/mol. Its IUPAC name is 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propane-1,2-dione.

Molecular Properties

Compound Name3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propane-1,2-dione
PubChem CID69137782
Molecular FormulaC17H11F4N3O3
Molecular Weight381.29 g/mol
Exact Mass381.07
IUPAC Name3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propane-1,2-dione
SMILESO=C(Cc1ccc(Cc2ccc(F)cc2)o1)C(=O)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C17H11F4N3O3/c18-10-3-1-9(2-4-10)7-11-5-6-12(27-11)8-13(25)14(26)15-22-16(24-23-15)17(19,20)21/h1-6H,7-8H2,(H,22,23,24)
InChIKeyZGYMBKBRBBBJKF-UHFFFAOYSA-N
XLogP3.14
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propane-1,2-dione?
The IUPAC name of 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propane-1,2-dione (CID 69137782) is 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propane-1,2-dione.
What is the SMILES notation for 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propane-1,2-dione?
The canonical SMILES for 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propane-1,2-dione is O=C(Cc1ccc(Cc2ccc(F)cc2)o1)C(=O)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propane-1,2-dione?
The InChIKey is ZGYMBKBRBBBJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O3/c18-10-3-1-9(2-4-10)7-11-5-6-12(27-11)8-13(25)14(26)15-22-16(24-23-15)17(19,20)21/h1-6H,7-8H2,(H,22,23,24).
What are the key properties of 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propane-1,2-dione?
3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propane-1,2-dione has a molecular weight of 381.29 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propane-1,2-dione is sourced from PubChem (CID 69137782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).