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

C24H21N3O4S — CID 1401217

IUPAC1-(3,4-dihydroxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H21N3O4S/c1-15-3-5-16(6-4-15)23-25-26-24(27(23)18-8-10-19(31-2)11-9-18)32-14-22(30)17-7-12-20(28)21(29)13-17/h3-13,28-29H,14H2,1-2H3
InChIKeyXEWGZYRVVVNRJY-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.64
Rot. Bonds7

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

1-(3,4-dihydroxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1401217) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1401217
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H21N3O4S/c1-15-3-5-16(6-4-15)23-25-26-24(27(23)18-8-10-19(31-2)11-9-18)32-14-22(30)17-7-12-20(28)21(29)13-17/h3-13,28-29H,14H2,1-2H3
InChIKeyXEWGZYRVVVNRJY-UHFFFAOYSA-N
XLogP4.64
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.64
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
2-{[4-(4-methoxyphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2198602
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-(5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-ylthio)ethanone
CID 1400627
2-(5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-ylthio)-1-(3,4-dihydroxyphenyl)ethanone
CID 1413573
1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((5-(4-ethoxybenzyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 5183136
1-[3-({[5-(2-hydroxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)-4-methoxyphenyl]ethanone
CID 1299092

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1401217) is 1-(3,4-dihydroxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is XEWGZYRVVVNRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-15-3-5-16(6-4-15)23-25-26-24(27(23)18-8-10-19(31-2)11-9-18)32-14-22(30)17-7-12-20(28)21(29)13-17/h3-13,28-29H,14H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 447.52 g/mol, XLogP of 4.64, 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-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1401217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).