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

C21H19BrF2N4O2S — CID 19635680

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

N-(4-bromophenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19635680) has the molecular formula C21H19BrF2N4O2S and a molecular weight of 509.38 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19635680
• Molecular Formula: C21H19BrF2N4O2S
• Molecular Weight: 509.38 g/mol
• Exact Mass: 508.04
• IUPAC Name: N-(4-bromophenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C(C)Oc1ccc(F)cc1F
• InChI: InChI=1S/C21H19BrF2N4O2S/c1-3-10-28-20(13(2)30-18-9-6-15(23)11-17(18)24)26-27-21(28)31-12-19(29)25-16-7-4-14(22)5-8-16/h3-9,11,13H,1,10,12H2,2H3,(H,25,29)
• InChIKey: LLTTVDJBVBWISL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.38
LogP ≤ 5	5.38
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 N-(4-bromophenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19635680) is N-(4-bromophenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C(C)Oc1ccc(F)cc1F.

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

The InChIKey is LLTTVDJBVBWISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2N4O2S/c1-3-10-28-20(13(2)30-18-9-6-15(23)11-17(18)24)26-27-21(28)31-12-19(29)25-16-7-4-14(22)5-8-16/h3-9,11,13H,1,10,12H2,2H3,(H,25,29).

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

N-(4-bromophenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 509.38 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19635680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).