1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C28H27N3O5S — CID 5183136

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCOc1ccc(Cc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H27N3O5S/c1-3-34-23-9-4-19(5-10-23)16-27-29-30-28(31(27)21-7-11-22(33-2)12-8-21)37-18-24(32)20-6-13-25-26(17-20)36-15-14-35-25/h4-13,17H,3,14-16,18H2,1-2H3
InChIKeySPCQEWXRBDPODB-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.01
Rot. Bonds10

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 5183136) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID5183136
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCOc1ccc(Cc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H27N3O5S/c1-3-34-23-9-4-19(5-10-23)16-27-29-30-28(31(27)21-7-11-22(33-2)12-8-21)37-18-24(32)20-6-13-25-26(17-20)36-15-14-35-25/h4-13,17H,3,14-16,18H2,1-2H3
InChIKeySPCQEWXRBDPODB-UHFFFAOYSA-N
XLogP5.01
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-({5-[(4-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone
CID 990645
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 1073207
4-[5-(2-Oxo-2-phenyl-ethylsulfanyl)-4-phenyl-4H-[1,2,4]triazol-3-ylmethoxy]-benzonitrile
CID 1144019
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
2-{[4-(4-methoxyphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2198602
1-(1,3-Benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2521594
1-(4-methoxy-3-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}phenyl)ethanone
CID 2528634
1-(3,4-Dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2617712
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 54754514
1-(3,4-dihydroxyphenyl)-2-(5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-ylthio)ethanone
CID 1400627
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 5183136) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCOc1ccc(Cc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is SPCQEWXRBDPODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-3-34-23-9-4-19(5-10-23)16-27-29-30-28(31(27)21-7-11-22(33-2)12-8-21)37-18-24(32)20-6-13-25-26(17-20)36-15-14-35-25/h4-13,17H,3,14-16,18H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 517.61 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 5183136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).