N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C26H23FN4O2S — CID 42972867

About N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 42972867) has the molecular formula C26H23FN4O2S and a molecular weight of 474.56 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
• PubChem CID: 42972867
• Molecular Formula: C26H23FN4O2S
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.15
• IUPAC Name: N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
• SMILES: C=CCn1c(SC(C(=O)Nc2ccc(F)cc2)c2ccccc2)nnc1-c1ccccc1OC
• InChI: InChI=1S/C26H23FN4O2S/c1-3-17-31-24(21-11-7-8-12-22(21)33-2)29-30-26(31)34-23(18-9-5-4-6-10-18)25(32)28-20-15-13-19(27)14-16-20/h3-16,23H,1,17H2,2H3,(H,28,32)
• InChIKey: MSDHFEKRBBLTFR-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.75
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-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 42972867) is N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

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

The canonical SMILES for N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is C=CCn1c(SC(C(=O)Nc2ccc(F)cc2)c2ccccc2)nnc1-c1ccccc1OC.

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

The InChIKey is MSDHFEKRBBLTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2S/c1-3-17-31-24(21-11-7-8-12-22(21)33-2)29-30-26(31)34-23(18-9-5-4-6-10-18)25(32)28-20-15-13-19(27)14-16-20/h3-16,23H,1,17H2,2H3,(H,28,32).

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

N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 474.56 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 42972867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).