N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H22N4O3S — CID 16514154

About N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16514154) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 16514154
• Molecular Formula: C25H22N4O3S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.14
• IUPAC Name: N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1cc2c(cc1NC(=O)CSc1nnc(C)n1-c1cccc(C)c1)oc1ccccc12
• InChI: InChI=1S/C25H22N4O3S/c1-15-7-6-8-17(11-15)29-16(2)27-28-25(29)33-14-24(30)26-20-13-22-19(12-23(20)31-3)18-9-4-5-10-21(18)32-22/h4-13H,14H2,1-3H3,(H,26,30)
• InChIKey: UMJBYUMNENMZNH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16514154) is N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc2c(cc1NC(=O)CSc1nnc(C)n1-c1cccc(C)c1)oc1ccccc12.

What is the InChIKey of N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is UMJBYUMNENMZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-15-7-6-8-17(11-15)29-16(2)27-28-25(29)33-14-24(30)26-20-13-22-19(12-23(20)31-3)18-9-4-5-10-21(18)32-22/h4-13H,14H2,1-3H3,(H,26,30).

What are the key properties of N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 458.54 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16514154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).