3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C27H24FN3O6S2 — CID 127040651

IUPAC3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H24FN3O6S2/c1-39(35,36)22-11-5-19(6-12-22)26-29-27(30-31(26)21-9-7-20(28)8-10-21)38-16-2-15-37-25(34)14-4-18-3-13-23(32)24(33)17-18/h3-14,17,32-33H,2,15-16H2,1H3/b14-4+
InChIKeyDXYAYWHIYCPLTL-LNKIKWGQSA-N
MW569.64 g/mol
LogP4.63
Rot. Bonds10

About 3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 127040651) has the molecular formula C27H24FN3O6S2 and a molecular weight of 569.64 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID127040651
Molecular FormulaC27H24FN3O6S2
Molecular Weight569.64 g/mol
Exact Mass569.11
IUPAC Name3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H24FN3O6S2/c1-39(35,36)22-11-5-19(6-12-22)26-29-27(30-31(26)21-9-7-20(28)8-10-21)38-16-2-15-37-25(34)14-4-18-3-13-23(32)24(33)17-18/h3-14,17,32-33H,2,15-16H2,1H3/b14-4+
InChIKeyDXYAYWHIYCPLTL-LNKIKWGQSA-N
XLogP4.63
TPSA131.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 127040651) is 3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is DXYAYWHIYCPLTL-LNKIKWGQSA-N. The full InChI is InChI=1S/C27H24FN3O6S2/c1-39(35,36)22-11-5-19(6-12-22)26-29-27(30-31(26)21-9-7-20(28)8-10-21)38-16-2-15-37-25(34)14-4-18-3-13-23(32)24(33)17-18/h3-14,17,32-33H,2,15-16H2,1H3/b14-4+.
What are the key properties of 3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 569.64 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 127040651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).