1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C23H19N3O4S — CID 1400627

IUPAC1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H19N3O4S/c1-30-18-10-7-15(8-11-18)22-24-25-23(26(22)17-5-3-2-4-6-17)31-14-21(29)16-9-12-19(27)20(28)13-16/h2-13,27-28H,14H2,1H3
InChIKeyARCCWIRTDHVJAI-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.33
Rot. Bonds7

About 1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1400627) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1400627
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H19N3O4S/c1-30-18-10-7-15(8-11-18)22-24-25-23(26(22)17-5-3-2-4-6-17)31-14-21(29)16-9-12-19(27)20(28)13-16/h2-13,27-28H,14H2,1H3
InChIKeyARCCWIRTDHVJAI-UHFFFAOYSA-N
XLogP4.33
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
CID 665093
1-(3,4-Dihydroxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 1515366
2-[4-(4-chlorophenyl)-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 1383304
1-(3,4-Dihydroxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 665183
2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1367532
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2110391
3-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
CID 2147825
2-{[4-(4-methoxyphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2198602
1-(4-methoxy-3-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}phenyl)ethanone
CID 2528634
1-(3,4-Dihydroxyphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
CID 1409759
1-(3,4-dihydroxyphenyl)-2-(4-phenyl-5-p-tolyl-4H-1,2,4-triazol-3-ylthio)ethanone
CID 1400320
1-(3,4-dihydroxyphenyl)-2-(4-(4-methoxyphenyl)-5-p-tolyl-4H-1,2,4-triazol-3-ylthio)ethanone
CID 1401217

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1400627) is 1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccccc2)cc1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ARCCWIRTDHVJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-30-18-10-7-15(8-11-18)22-24-25-23(26(22)17-5-3-2-4-6-17)31-14-21(29)16-9-12-19(27)20(28)13-16/h2-13,27-28H,14H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 433.49 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1400627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).