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

C22H23BrN4O2S — CID 17254927

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

2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 17254927) has the molecular formula C22H23BrN4O2S and a molecular weight of 487.42 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 17254927
• Molecular Formula: C22H23BrN4O2S
• Molecular Weight: 487.42 g/mol
• Exact Mass: 486.07
• IUPAC Name: 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
• SMILES: C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C22H23BrN4O2S/c1-4-12-27-20(13-29-18-10-8-17(23)9-11-18)25-26-22(27)30-14-21(28)24-19-7-5-6-15(2)16(19)3/h4-11H,1,12-14H2,2-3H3,(H,24,28)
• InChIKey: DULAACYRHXLJOE-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.42
LogP ≤ 5	5.15
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 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 17254927) is 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1cccc(C)c1C.

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

The InChIKey is DULAACYRHXLJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2S/c1-4-12-27-20(13-29-18-10-8-17(23)9-11-18)25-26-22(27)30-14-21(28)24-19-7-5-6-15(2)16(19)3/h4-11H,1,12-14H2,2-3H3,(H,24,28).

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

2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 487.42 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 17254927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).