1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone

C23H18ClFN4OS — CID 4751362

About 1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone

1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone (PubChem CID 4751362) has the molecular formula C23H18ClFN4OS and a molecular weight of 452.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
• PubChem CID: 4751362
• Molecular Formula: C23H18ClFN4OS
• Molecular Weight: 452.94 g/mol
• Exact Mass: 452.09
• IUPAC Name: 1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
• SMILES: O=C(Cn1nc(CNc2ccc(F)cc2)n(-c2ccccc2)c1=S)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H18ClFN4OS/c24-17-8-6-16(7-9-17)21(30)15-28-23(31)29(20-4-2-1-3-5-20)22(27-28)14-26-19-12-10-18(25)11-13-19/h1-13,26H,14-15H2
• InChIKey: AAFOKKYFLJLGKO-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 51.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.94
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone?

The IUPAC name of 1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone (CID 4751362) is 1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone.

What is the SMILES notation for 1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone?

The canonical SMILES for 1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone is O=C(Cn1nc(CNc2ccc(F)cc2)n(-c2ccccc2)c1=S)c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone?

The InChIKey is AAFOKKYFLJLGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4OS/c24-17-8-6-16(7-9-17)21(30)15-28-23(31)29(20-4-2-1-3-5-20)22(27-28)14-26-19-12-10-18(25)11-13-19/h1-13,26H,14-15H2.

What are the key properties of 1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone?

1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone has a molecular weight of 452.94 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 4751362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).