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

C16H10F3N3O3S — CID 69138377

IUPAC1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]propane-1,2-dione
SMILESO=C(Cc1coc(Sc2ccccc2C(F)(F)F)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H10F3N3O3S/c17-16(18,19)10-3-1-2-4-12(10)26-13-6-9(7-25-13)5-11(23)14(24)15-20-8-21-22-15/h1-4,6-8H,5H2,(H,20,21,22)
InChIKeyVPTRIQRFJIWUGM-UHFFFAOYSA-N
MW381.34 g/mol
LogP3.56
Rot. Bonds6

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

1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]propane-1,2-dione (PubChem CID 69138377) has the molecular formula C16H10F3N3O3S and a molecular weight of 381.34 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]propane-1,2-dione
PubChem CID69138377
Molecular FormulaC16H10F3N3O3S
Molecular Weight381.34 g/mol
Exact Mass381.04
IUPAC Name1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]propane-1,2-dione
SMILESO=C(Cc1coc(Sc2ccccc2C(F)(F)F)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H10F3N3O3S/c17-16(18,19)10-3-1-2-4-12(10)26-13-6-9(7-25-13)5-11(23)14(24)15-20-8-21-22-15/h1-4,6-8H,5H2,(H,20,21,22)
InChIKeyVPTRIQRFJIWUGM-UHFFFAOYSA-N
XLogP3.56
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]propane-1,2-dione?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]propane-1,2-dione (CID 69138377) is 1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]propane-1,2-dione.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]propane-1,2-dione?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]propane-1,2-dione is O=C(Cc1coc(Sc2ccccc2C(F)(F)F)c1)C(=O)c1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]propane-1,2-dione?
The InChIKey is VPTRIQRFJIWUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O3S/c17-16(18,19)10-3-1-2-4-12(10)26-13-6-9(7-25-13)5-11(23)14(24)15-20-8-21-22-15/h1-4,6-8H,5H2,(H,20,21,22).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]propane-1,2-dione?
1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]propane-1,2-dione has a molecular weight of 381.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]propane-1,2-dione is sourced from PubChem (CID 69138377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).