N-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H27BrN4O2S — CID 126355325

About N-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126355325) has the molecular formula C24H27BrN4O2S and a molecular weight of 515.48 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126355325
• Molecular Formula: C24H27BrN4O2S
• Molecular Weight: 515.48 g/mol
• Exact Mass: 514.10
• IUPAC Name: N-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1C
• InChI: InChI=1S/C24H27BrN4O2S/c1-5-12-29-22(14-31-20-9-6-18(7-10-20)16(2)3)27-28-24(29)32-15-23(30)26-21-11-8-19(25)13-17(21)4/h5-11,13,16H,1,12,14-15H2,2-4H3,(H,26,30)
• InChIKey: UDFCCJBICFTLRA-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126355325) is N-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1C.

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

The InChIKey is UDFCCJBICFTLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O2S/c1-5-12-29-22(14-31-20-9-6-18(7-10-20)16(2)3)27-28-24(29)32-15-23(30)26-21-11-8-19(25)13-17(21)4/h5-11,13,16H,1,12,14-15H2,2-4H3,(H,26,30).

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

N-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 515.48 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126355325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).