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-ethoxyphenyl)acetamide

C28H35BrN4O3S — CID 19213542

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-ethoxyphenyl)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-ethoxyphenyl)acetamide (PubChem CID 19213542) has the molecular formula C28H35BrN4O3S and a molecular weight of 587.58 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-ethoxyphenyl)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-ethoxyphenyl)acetamide
• PubChem CID: 19213542
• Molecular Formula: C28H35BrN4O3S
• Molecular Weight: 587.58 g/mol
• Exact Mass: 586.16
• 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-ethoxyphenyl)acetamide
• SMILES: C=CCn1c(CCCOc2cc(C(C)C)c(Br)cc2C)nnc1SCC(=O)Nc1ccccc1OCC
• InChI: InChI=1S/C28H35BrN4O3S/c1-6-14-33-26(13-10-15-36-25-17-21(19(3)4)22(29)16-20(25)5)31-32-28(33)37-18-27(34)30-23-11-8-9-12-24(23)35-7-2/h6,8-9,11-12,16-17,19H,1,7,10,13-15,18H2,2-5H3,(H,30,34)
• InChIKey: JCDNSDXIYRXJCX-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethoxyphenyl)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-ethoxyphenyl)acetamide (CID 19213542) 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-ethoxyphenyl)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-ethoxyphenyl)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-ethoxyphenyl)acetamide is C=CCn1c(CCCOc2cc(C(C)C)c(Br)cc2C)nnc1SCC(=O)Nc1ccccc1OCC.

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-ethoxyphenyl)acetamide?

The InChIKey is JCDNSDXIYRXJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN4O3S/c1-6-14-33-26(13-10-15-36-25-17-21(19(3)4)22(29)16-20(25)5)31-32-28(33)37-18-27(34)30-23-11-8-9-12-24(23)35-7-2/h6,8-9,11-12,16-17,19H,1,7,10,13-15,18H2,2-5H3,(H,30,34).

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-ethoxyphenyl)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-ethoxyphenyl)acetamide has a molecular weight of 587.58 g/mol, XLogP of 6.80, 14 rotatable bonds, 1 hydrogen bond donors, and 7 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-ethoxyphenyl)acetamide is sourced from PubChem (CID 19213542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).