1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C26H23F2N3O3S — CID 16504311

About 1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 16504311) has the molecular formula C26H23F2N3O3S and a molecular weight of 495.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 16504311
• Molecular Formula: C26H23F2N3O3S
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.14
• IUPAC Name: 1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: COc1ccc(OCc2nnc(SCCCC(=O)c3ccc(F)cc3)n2-c2ccccc2F)cc1
• InChI: InChI=1S/C26H23F2N3O3S/c1-33-20-12-14-21(15-13-20)34-17-25-29-30-26(31(25)23-6-3-2-5-22(23)28)35-16-4-7-24(32)18-8-10-19(27)11-9-18/h2-3,5-6,8-15H,4,7,16-17H2,1H3
• InChIKey: SEJARDXGOYODJS-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 16504311) is 1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

What is the SMILES notation for 1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The canonical SMILES for 1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is COc1ccc(OCc2nnc(SCCCC(=O)c3ccc(F)cc3)n2-c2ccccc2F)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The InChIKey is SEJARDXGOYODJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O3S/c1-33-20-12-14-21(15-13-20)34-17-25-29-30-26(31(25)23-6-3-2-5-22(23)28)35-16-4-7-24(32)18-8-10-19(27)11-9-18/h2-3,5-6,8-15H,4,7,16-17H2,1H3.

What are the key properties of 1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 495.55 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 16504311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).