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

C24H21FN4OS — CID 18229403

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

4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 18229403) has the molecular formula C24H21FN4OS and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
• PubChem CID: 18229403
• Molecular Formula: C24H21FN4OS
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.14
• IUPAC Name: 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
• SMILES: O=C(CCCSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccc(F)cc1
• InChI: InChI=1S/C24H21FN4OS/c25-21-10-8-19(9-11-21)22(30)7-4-16-31-24-28-27-23(20-12-14-26-15-13-20)29(24)17-18-5-2-1-3-6-18/h1-3,5-6,8-15H,4,7,16-17H2
• InChIKey: LACCMIITPOPRQY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 60.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one (CID 18229403) is 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one.

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

The canonical SMILES for 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccc(F)cc1.

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

The InChIKey is LACCMIITPOPRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4OS/c25-21-10-8-19(9-11-21)22(30)7-4-16-31-24-28-27-23(20-12-14-26-15-13-20)29(24)17-18-5-2-1-3-6-18/h1-3,5-6,8-15H,4,7,16-17H2.

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

4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 432.52 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 18229403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).