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

C21H20BrFN4O3S — CID 126352531

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

N-(4-bromo-2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126352531) has the molecular formula C21H20BrFN4O3S and a molecular weight of 507.39 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126352531
• Molecular Formula: C21H20BrFN4O3S
• Molecular Weight: 507.39 g/mol
• Exact Mass: 506.04
• IUPAC Name: N-(4-bromo-2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Br)cc1F
• InChI: InChI=1S/C21H20BrFN4O3S/c1-3-10-27-19(12-30-18-7-5-4-6-17(18)29-2)25-26-21(27)31-13-20(28)24-16-9-8-14(22)11-15(16)23/h3-9,11H,1,10,12-13H2,2H3,(H,24,28)
• InChIKey: KWMYHJDSITVOCG-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.39
LogP ≤ 5	4.68
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 N-(4-bromo-2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126352531) is N-(4-bromo-2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Br)cc1F.

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

The InChIKey is KWMYHJDSITVOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN4O3S/c1-3-10-27-19(12-30-18-7-5-4-6-17(18)29-2)25-26-21(27)31-13-20(28)24-16-9-8-14(22)11-15(16)23/h3-9,11H,1,10,12-13H2,2H3,(H,24,28).

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

N-(4-bromo-2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 507.39 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126352531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).