2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

C23H25BrN4O3S — CID 19638127

About 2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 19638127) has the molecular formula C23H25BrN4O3S and a molecular weight of 517.45 g/mol. Its IUPAC name is 2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 19638127
• Molecular Formula: C23H25BrN4O3S
• Molecular Weight: 517.45 g/mol
• Exact Mass: 516.08
• IUPAC Name: 2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1C(C)Oc1ccc(Br)cc1
• InChI: InChI=1S/C23H25BrN4O3S/c1-4-14-28-22(16(3)31-20-10-6-17(24)7-11-20)26-27-23(28)32-15-21(29)25-18-8-12-19(13-9-18)30-5-2/h4,6-13,16H,1,5,14-15H2,2-3H3,(H,25,29)
• InChIKey: MKGJSFZYGBMMCP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.45
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 19638127) is 2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1C(C)Oc1ccc(Br)cc1.

What is the InChIKey of 2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?

The InChIKey is MKGJSFZYGBMMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O3S/c1-4-14-28-22(16(3)31-20-10-6-17(24)7-11-20)26-27-23(28)32-15-21(29)25-18-8-12-19(13-9-18)30-5-2/h4,6-13,16H,1,5,14-15H2,2-3H3,(H,25,29).

What are the key properties of 2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?

2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 517.45 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 19638127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).