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

C26H23N3O6S2 — CID 127041287

IUPAC2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCS(=O)(=O)c1ccc(-c2nc(SCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1
InChIInChI=1S/C26H23N3O6S2/c1-37(33,34)21-11-9-19(10-12-21)25-27-26(28-29(25)20-5-3-2-4-6-20)36-16-15-35-24(32)14-8-18-7-13-22(30)23(31)17-18/h2-14,17,30-31H,15-16H2,1H3/b14-8+
InChIKeyISHRWFHSYGSUJA-RIYZIHGNSA-N
MW537.62 g/mol
LogP4.10
Rot. Bonds9

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

2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 127041287) has the molecular formula C26H23N3O6S2 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID127041287
Molecular FormulaC26H23N3O6S2
Molecular Weight537.62 g/mol
Exact Mass537.10
IUPAC Name2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCS(=O)(=O)c1ccc(-c2nc(SCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1
InChIInChI=1S/C26H23N3O6S2/c1-37(33,34)21-11-9-19(10-12-21)25-27-26(28-29(25)20-5-3-2-4-6-20)36-16-15-35-24(32)14-8-18-7-13-22(30)23(31)17-18/h2-14,17,30-31H,15-16H2,1H3/b14-8+
InChIKeyISHRWFHSYGSUJA-RIYZIHGNSA-N
XLogP4.10
TPSA131.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.10
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 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 127041287) is 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CS(=O)(=O)c1ccc(-c2nc(SCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is ISHRWFHSYGSUJA-RIYZIHGNSA-N. The full InChI is InChI=1S/C26H23N3O6S2/c1-37(33,34)21-11-9-19(10-12-21)25-27-26(28-29(25)20-5-3-2-4-6-20)36-16-15-35-24(32)14-8-18-7-13-22(30)23(31)17-18/h2-14,17,30-31H,15-16H2,1H3/b14-8+.
What are the key properties of 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 537.62 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 127041287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).