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

C21H22FN3O2S2 — CID 2496966

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

1-(4-fluorophenyl)-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 2496966) has the molecular formula C21H22FN3O2S2 and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 2496966
• Molecular Formula: C21H22FN3O2S2
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.11
• IUPAC Name: 1-(4-fluorophenyl)-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: O=C(CCCSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccc(F)cc1
• InChI: InChI=1S/C21H22FN3O2S2/c22-16-9-7-15(8-10-16)18(26)5-2-13-29-21-24-23-20(19-6-3-12-28-19)25(21)14-17-4-1-11-27-17/h3,6-10,12,17H,1-2,4-5,11,13-14H2/t17-/m0/s1
• InChIKey: INHNFMXFKVMNHK-KRWDZBQOSA-N
• XLogP: 5.08
• TPSA: 57.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	5.08
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-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-(4-fluorophenyl)-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 2496966) is 1-(4-fluorophenyl)-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

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

The canonical SMILES for 1-(4-fluorophenyl)-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is O=C(CCCSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccc(F)cc1.

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

The InChIKey is INHNFMXFKVMNHK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22FN3O2S2/c22-16-9-7-15(8-10-16)18(26)5-2-13-29-21-24-23-20(19-6-3-12-28-19)25(21)14-17-4-1-11-27-17/h3,6-10,12,17H,1-2,4-5,11,13-14H2/t17-/m0/s1.

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

1-(4-fluorophenyl)-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 431.56 g/mol, XLogP of 5.08, 9 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-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 2496966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).