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

C23H23ClFN3O2S — CID 2576926

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

4-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 2576926) has the molecular formula C23H23ClFN3O2S and a molecular weight of 459.97 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
• PubChem CID: 2576926
• Molecular Formula: C23H23ClFN3O2S
• Molecular Weight: 459.97 g/mol
• Exact Mass: 459.12
• IUPAC Name: 4-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
• SMILES: O=C(CCCSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)c1ccc(F)cc1
• InChI: InChI=1S/C23H23ClFN3O2S/c24-18-9-5-17(6-10-18)22-26-27-23(28(22)15-20-3-1-13-30-20)31-14-2-4-21(29)16-7-11-19(25)12-8-16/h5-12,20H,1-4,13-15H2/t20-/m0/s1
• InChIKey: YDIHGVMCUDLFEZ-FQEVSTJZSA-N
• XLogP: 5.67
• TPSA: 57.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.97
LogP ≤ 5	5.67
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-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?

The IUPAC name of 4-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one (CID 2576926) is 4-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one.

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

The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)c1ccc(F)cc1.

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

The InChIKey is YDIHGVMCUDLFEZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23ClFN3O2S/c24-18-9-5-17(6-10-18)22-26-27-23(28(22)15-20-3-1-13-30-20)31-14-2-4-21(29)16-7-11-19(25)12-8-16/h5-12,20H,1-4,13-15H2/t20-/m0/s1.

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

4-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 459.97 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 2576926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).