1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C23H19N3O5S — CID 69139428

IUPAC1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-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)c1oc(CCc2ccccc2)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19N3O5S/c27-19(14-20(28)23-24-15-25-26-23)22-21(32(29,30)18-9-5-2-6-10-18)13-17(31-22)12-11-16-7-3-1-4-8-16/h1-10,13-15,28H,11-12H2,(H,24,25,26)
InChIKeyKUZVOTWOLALTKX-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.80
Rot. Bonds8

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

1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69139428) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69139428
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-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)c1oc(CCc2ccccc2)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19N3O5S/c27-19(14-20(28)23-24-15-25-26-23)22-21(32(29,30)18-9-5-2-6-10-18)13-17(31-22)12-11-16-7-3-1-4-8-16/h1-10,13-15,28H,11-12H2,(H,24,25,26)
InChIKeyKUZVOTWOLALTKX-UHFFFAOYSA-N
XLogP3.80
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

S-1360
CID 6451047
2-Propen-1-one, 1-(5-((4-fluorophenyl)thio)-2-furanyl)-3-hydroxy-3-(1H-1,2,4-triazol-3-yl)-
CID 489198
2-Propen-1-one, 1-(5-((2,4-difluorophenyl)methyl)-2-furanyl)-3-hydroxy-3-(1H-1,2,4-triazol-3-yl)-
CID 489199
(Z)-1-[5-(2,4-difluorophenyl)sulfanyl-2-furyl]-3-hydroxy-3-(4H-1,2,4-triazol-3-yl)prop-2-en-1-one
CID 489218
2-Propen-1-one, 1-(5-((4-fluorophenyl)methyl)-3-methyl-2-furanyl)-3-hydroxy-3-(1H-1,2,4-triazol-3-yl)-
CID 489197
2-Propen-1-one, 3-hydroxy-1-(5-(2-thienylmethyl)-2-furanyl)-3-(1H-1,2,4-triazol-3-yl)-
CID 489201
2-Propen-1-one, 3-hydroxy-1-(5-(3-thienylmethyl)-2-furanyl)-3-(1H-1,2,4-triazol-3-yl)-
CID 489202
1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 463751
(Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 58652682
(Z)-1-[5-[(4-fluorophenyl)methyl]-4-methylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 58652802
1-[5-[fluoro-(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137658
1-[5-(4-fluorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137866

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69139428) is 1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-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)c1oc(CCc2ccccc2)cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is KUZVOTWOLALTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c27-19(14-20(28)23-24-15-25-26-23)22-21(32(29,30)18-9-5-2-6-10-18)13-17(31-22)12-11-16-7-3-1-4-8-16/h1-10,13-15,28H,11-12H2,(H,24,25,26).
What are the key properties of 1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 449.49 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).