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

C15H9F2N3O3S — CID 22209646

IUPAC(Z)-1-[5-(2,4-difluorophenyl)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)cc2F)o1
InChIInChI=1S/C15H9F2N3O3S/c16-8-1-3-13(9(17)5-8)24-14-4-2-12(23-14)10(21)6-11(22)15-18-7-19-20-15/h1-7,22H,(H,18,19,20)/b11-6-
InChIKeyZBYOOTYYNMQZFW-WDZFZDKYSA-N
MW349.32 g/mol
LogP3.61
Rot. Bonds5

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

(Z)-1-[5-(2,4-difluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 22209646) has the molecular formula C15H9F2N3O3S and a molecular weight of 349.32 g/mol. Its IUPAC name is (Z)-1-[5-(2,4-difluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[5-(2,4-difluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID22209646
Molecular FormulaC15H9F2N3O3S
Molecular Weight349.32 g/mol
Exact Mass349.03
IUPAC Name(Z)-1-[5-(2,4-difluorophenyl)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)cc2F)o1
InChIInChI=1S/C15H9F2N3O3S/c16-8-1-3-13(9(17)5-8)24-14-4-2-12(23-14)10(21)6-11(22)15-18-7-19-20-15/h1-7,22H,(H,18,19,20)/b11-6-
InChIKeyZBYOOTYYNMQZFW-WDZFZDKYSA-N
XLogP3.61
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.61
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 (Z)-1-[5-(2,4-difluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[5-(2,4-difluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 22209646) is (Z)-1-[5-(2,4-difluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[5-(2,4-difluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[5-(2,4-difluorophenyl)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)cc2F)o1.
What is the InChIKey of (Z)-1-[5-(2,4-difluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is ZBYOOTYYNMQZFW-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H9F2N3O3S/c16-8-1-3-13(9(17)5-8)24-14-4-2-12(23-14)10(21)6-11(22)15-18-7-19-20-15/h1-7,22H,(H,18,19,20)/b11-6-.
What are the key properties of (Z)-1-[5-(2,4-difluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
(Z)-1-[5-(2,4-difluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 349.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-(2,4-difluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 22209646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).