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

C22H22BrFN4O3S — CID 43870274

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

N-(2-bromo-4-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43870274) has the molecular formula C22H22BrFN4O3S and a molecular weight of 521.41 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 43870274
• Molecular Formula: C22H22BrFN4O3S
• Molecular Weight: 521.41 g/mol
• Exact Mass: 520.06
• IUPAC Name: N-(2-bromo-4-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(F)cc2Br)nnc1C(C)Oc1cccc(OC)c1
• InChI: InChI=1S/C22H22BrFN4O3S/c1-4-10-28-21(14(2)31-17-7-5-6-16(12-17)30-3)26-27-22(28)32-13-20(29)25-19-9-8-15(24)11-18(19)23/h4-9,11-12,14H,1,10,13H2,2-3H3,(H,25,29)
• InChIKey: HQJZWRDGJRKLQO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	5.25
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-(2-bromo-4-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-bromo-4-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43870274) is N-(2-bromo-4-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-bromo-4-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(F)cc2Br)nnc1C(C)Oc1cccc(OC)c1.

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

The InChIKey is HQJZWRDGJRKLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN4O3S/c1-4-10-28-21(14(2)31-17-7-5-6-16(12-17)30-3)26-27-22(28)32-13-20(29)25-19-9-8-15(24)11-18(19)23/h4-9,11-12,14H,1,10,13H2,2-3H3,(H,25,29).

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

N-(2-bromo-4-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 521.41 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43870274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).