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

C27H33BrN4O2S — CID 19213522

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

2-[[5-[3-(4-bromo-2-methyl-5-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 19213522) has the molecular formula C27H33BrN4O2S and a molecular weight of 557.56 g/mol. Its IUPAC name is 2-[[5-[3-(4-bromo-2-methyl-5-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[3-(4-bromo-2-methyl-5-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• PubChem CID: 19213522
• Molecular Formula: C27H33BrN4O2S
• Molecular Weight: 557.56 g/mol
• Exact Mass: 556.15
• IUPAC Name: 2-[[5-[3-(4-bromo-2-methyl-5-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• SMILES: C=CCn1c(CCCOc2cc(C(C)C)c(Br)cc2C)nnc1SCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C27H33BrN4O2S/c1-6-13-32-25(12-9-14-34-24-16-21(18(2)3)22(28)15-20(24)5)30-31-27(32)35-17-26(33)29-23-11-8-7-10-19(23)4/h6-8,10-11,15-16,18H,1,9,12-14,17H2,2-5H3,(H,29,33)
• InChIKey: PKFBRNYGFSDPSV-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[3-(4-bromo-2-methyl-5-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 19213522) is 2-[[5-[3-(4-bromo-2-methyl-5-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[3-(4-bromo-2-methyl-5-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is C=CCn1c(CCCOc2cc(C(C)C)c(Br)cc2C)nnc1SCC(=O)Nc1ccccc1C.

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

The InChIKey is PKFBRNYGFSDPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN4O2S/c1-6-13-32-25(12-9-14-34-24-16-21(18(2)3)22(28)15-20(24)5)30-31-27(32)35-17-26(33)29-23-11-8-7-10-19(23)4/h6-8,10-11,15-16,18H,1,9,12-14,17H2,2-5H3,(H,29,33).

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

2-[[5-[3-(4-bromo-2-methyl-5-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 557.56 g/mol, XLogP of 6.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(4-bromo-2-methyl-5-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 19213522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).