N-(2-fluoro-5-nitrophenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H26FN5O4S — CID 43866956

About N-(2-fluoro-5-nitrophenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-fluoro-5-nitrophenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43866956) has the molecular formula C24H26FN5O4S and a molecular weight of 499.57 g/mol. Its IUPAC name is N-(2-fluoro-5-nitrophenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-fluoro-5-nitrophenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 43866956
• Molecular Formula: C24H26FN5O4S
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.17
• IUPAC Name: N-(2-fluoro-5-nitrophenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nnc1C(C)Oc1ccc(C(C)C)cc1
• InChI: InChI=1S/C24H26FN5O4S/c1-5-12-29-23(16(4)34-19-9-6-17(7-10-19)15(2)3)27-28-24(29)35-14-22(31)26-21-13-18(30(32)33)8-11-20(21)25/h5-11,13,15-16H,1,12,14H2,2-4H3,(H,26,31)
• InChIKey: IEFOIAIJLUNGLE-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2-fluoro-5-nitrophenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43866956) is N-(2-fluoro-5-nitrophenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-fluoro-5-nitrophenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nnc1C(C)Oc1ccc(C(C)C)cc1.

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

The InChIKey is IEFOIAIJLUNGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4S/c1-5-12-29-23(16(4)34-19-9-6-17(7-10-19)15(2)3)27-28-24(29)35-14-22(31)26-21-13-18(30(32)33)8-11-20(21)25/h5-11,13,15-16H,1,12,14H2,2-4H3,(H,26,31).

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

N-(2-fluoro-5-nitrophenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 499.57 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-5-nitrophenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43866956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).