2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide

C25H21N5O3S — CID 3645365

IUPAC2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide
SMILESCC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)n2C)cc1
InChIInChI=1S/C25H21N5O3S/c1-15(31)26-17-9-7-16(8-10-17)24-28-29-25(30(24)2)34-14-23(32)27-18-11-12-20-19-5-3-4-6-21(19)33-22(20)13-18/h3-13H,14H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyAMJAADFHJLSCDF-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.07
Rot. Bonds6

About 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide

2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide (PubChem CID 3645365) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide.

Molecular Properties

Compound Name2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide
PubChem CID3645365
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide
SMILESCC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)n2C)cc1
InChIInChI=1S/C25H21N5O3S/c1-15(31)26-17-9-7-16(8-10-17)24-28-29-25(30(24)2)34-14-23(32)27-18-11-12-20-19-5-3-4-6-21(19)33-22(20)13-18/h3-13H,14H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyAMJAADFHJLSCDF-UHFFFAOYSA-N
XLogP5.07
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide?
The IUPAC name of 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide (CID 3645365) is 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide.
What is the SMILES notation for 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide?
The canonical SMILES for 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide is CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)n2C)cc1.
What is the InChIKey of 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide?
The InChIKey is AMJAADFHJLSCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-15(31)26-17-9-7-16(8-10-17)24-28-29-25(30(24)2)34-14-23(32)27-18-11-12-20-19-5-3-4-6-21(19)33-22(20)13-18/h3-13H,14H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide?
2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide has a molecular weight of 471.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide is sourced from PubChem (CID 3645365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).