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

C17H12F3N3O3 — CID 69138026

IUPAC1-(1H-1,2,4-triazol-5-yl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]furan-3-yl]propane-1,2-dione
SMILESO=C(Cc1coc(Cc2ccc(C(F)(F)F)cc2)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)12-3-1-10(2-4-12)5-13-6-11(8-26-13)7-14(24)15(25)16-21-9-22-23-16/h1-4,6,8-9H,5,7H2,(H,21,22,23)
InChIKeyCQTIRLLWTKJZHP-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.00
Rot. Bonds6

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

1-(1H-1,2,4-triazol-5-yl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]furan-3-yl]propane-1,2-dione (PubChem CID 69138026) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]furan-3-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]furan-3-yl]propane-1,2-dione
PubChem CID69138026
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name1-(1H-1,2,4-triazol-5-yl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]furan-3-yl]propane-1,2-dione
SMILESO=C(Cc1coc(Cc2ccc(C(F)(F)F)cc2)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)12-3-1-10(2-4-12)5-13-6-11(8-26-13)7-14(24)15(25)16-21-9-22-23-16/h1-4,6,8-9H,5,7H2,(H,21,22,23)
InChIKeyCQTIRLLWTKJZHP-UHFFFAOYSA-N
XLogP3.00
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.00
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 1-(1H-1,2,4-triazol-5-yl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]furan-3-yl]propane-1,2-dione?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]furan-3-yl]propane-1,2-dione (CID 69138026) is 1-(1H-1,2,4-triazol-5-yl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]furan-3-yl]propane-1,2-dione.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]furan-3-yl]propane-1,2-dione?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]furan-3-yl]propane-1,2-dione is O=C(Cc1coc(Cc2ccc(C(F)(F)F)cc2)c1)C(=O)c1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]furan-3-yl]propane-1,2-dione?
The InChIKey is CQTIRLLWTKJZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c18-17(19,20)12-3-1-10(2-4-12)5-13-6-11(8-26-13)7-14(24)15(25)16-21-9-22-23-16/h1-4,6,8-9H,5,7H2,(H,21,22,23).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]furan-3-yl]propane-1,2-dione?
1-(1H-1,2,4-triazol-5-yl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]furan-3-yl]propane-1,2-dione has a molecular weight of 363.30 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]furan-3-yl]propane-1,2-dione is sourced from PubChem (CID 69138026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).