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

C16H10F3N3O3S — CID 69140005

IUPAC3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1cc(Sc2ccccc2C(F)(F)F)co1
InChIInChI=1S/C16H10F3N3O3S/c17-16(18,19)10-3-1-2-4-14(10)26-9-5-13(25-7-9)11(23)6-12(24)15-20-8-21-22-15/h1-8,24H,(H,20,21,22)
InChIKeyOFTSYVVWDQPJIN-UHFFFAOYSA-N
MW381.34 g/mol
LogP4.35
Rot. Bonds5

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

3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one (PubChem CID 69140005) has the molecular formula C16H10F3N3O3S and a molecular weight of 381.34 g/mol. Its IUPAC name is 3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one
PubChem CID69140005
Molecular FormulaC16H10F3N3O3S
Molecular Weight381.34 g/mol
Exact Mass381.04
IUPAC Name3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1cc(Sc2ccccc2C(F)(F)F)co1
InChIInChI=1S/C16H10F3N3O3S/c17-16(18,19)10-3-1-2-4-14(10)26-9-5-13(25-7-9)11(23)6-12(24)15-20-8-21-22-15/h1-8,24H,(H,20,21,22)
InChIKeyOFTSYVVWDQPJIN-UHFFFAOYSA-N
XLogP4.35
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-3-(1H-1,2,4-triazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one?
The IUPAC name of 3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one (CID 69140005) is 3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one is O=C(C=C(O)c1ncn[nH]1)c1cc(Sc2ccccc2C(F)(F)F)co1.
What is the InChIKey of 3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one?
The InChIKey is OFTSYVVWDQPJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O3S/c17-16(18,19)10-3-1-2-4-14(10)26-9-5-13(25-7-9)11(23)6-12(24)15-20-8-21-22-15/h1-8,24H,(H,20,21,22).
What are the key properties of 3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one?
3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one has a molecular weight of 381.34 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]prop-2-en-1-one is sourced from PubChem (CID 69140005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).