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

C17H12F3N3O3 — CID 69140675

IUPAC3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one
SMILESO=C(C=C(O)c1coc(Cc2cccc(C(F)(F)F)c2)c1)c1ncn[nH]1
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)12-3-1-2-10(4-12)5-13-6-11(8-26-13)14(24)7-15(25)16-21-9-22-23-16/h1-4,6-9,24H,5H2,(H,21,22,23)
InChIKeyOBRKRYPQTUAVCA-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.79
Rot. Bonds5

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

3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one (PubChem CID 69140675) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one
PubChem CID69140675
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one
SMILESO=C(C=C(O)c1coc(Cc2cccc(C(F)(F)F)c2)c1)c1ncn[nH]1
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)12-3-1-2-10(4-12)5-13-6-11(8-26-13)14(24)7-15(25)16-21-9-22-23-16/h1-4,6-9,24H,5H2,(H,21,22,23)
InChIKeyOBRKRYPQTUAVCA-UHFFFAOYSA-N
XLogP3.79
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one?
The IUPAC name of 3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one (CID 69140675) is 3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one is O=C(C=C(O)c1coc(Cc2cccc(C(F)(F)F)c2)c1)c1ncn[nH]1.
What is the InChIKey of 3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one?
The InChIKey is OBRKRYPQTUAVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c18-17(19,20)12-3-1-2-10(4-12)5-13-6-11(8-26-13)14(24)7-15(25)16-21-9-22-23-16/h1-4,6-9,24H,5H2,(H,21,22,23).
What are the key properties of 3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one?
3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one has a molecular weight of 363.30 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 69140675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).