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

C15H10FN3O3S — CID 22209627

IUPAC(E)-1-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C(/O)c1ncn[nH]1)c1ccc(Sc2ccc(F)cc2)o1
InChIInChI=1S/C15H10FN3O3S/c16-9-1-3-10(4-2-9)23-14-6-5-13(22-14)11(20)7-12(21)15-17-8-18-19-15/h1-8,21H,(H,17,18,19)/b12-7+
InChIKeyBQQNVNNGVFPZRK-KPKJPENVSA-N
MW331.33 g/mol
LogP3.47
Rot. Bonds5

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

(E)-1-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 22209627) has the molecular formula C15H10FN3O3S and a molecular weight of 331.33 g/mol. Its IUPAC name is (E)-1-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID22209627
Molecular FormulaC15H10FN3O3S
Molecular Weight331.33 g/mol
Exact Mass331.04
IUPAC Name(E)-1-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C(/O)c1ncn[nH]1)c1ccc(Sc2ccc(F)cc2)o1
InChIInChI=1S/C15H10FN3O3S/c16-9-1-3-10(4-2-9)23-14-6-5-13(22-14)11(20)7-12(21)15-17-8-18-19-15/h1-8,21H,(H,17,18,19)/b12-7+
InChIKeyBQQNVNNGVFPZRK-KPKJPENVSA-N
XLogP3.47
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.47
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 (E)-1-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 22209627) is (E)-1-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(/C=C(/O)c1ncn[nH]1)c1ccc(Sc2ccc(F)cc2)o1.
What is the InChIKey of (E)-1-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is BQQNVNNGVFPZRK-KPKJPENVSA-N. The full InChI is InChI=1S/C15H10FN3O3S/c16-9-1-3-10(4-2-9)23-14-6-5-13(22-14)11(20)7-12(21)15-17-8-18-19-15/h1-8,21H,(H,17,18,19)/b12-7+.
What are the key properties of (E)-1-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
(E)-1-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 331.33 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 22209627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).