[4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

C24H26FN5O2S — CID 25353090

About [4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

[4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 25353090) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is [4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
• PubChem CID: 25353090
• Molecular Formula: C24H26FN5O2S
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.18
• IUPAC Name: [4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
• SMILES: O=C([C@@H]1CCCO1)N1CCN(Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)CC1
• InChI: InChI=1S/C24H26FN5O2S/c25-19-8-10-20(11-9-19)30-22(18-5-2-1-3-6-18)26-29(24(30)33)17-27-12-14-28(15-13-27)23(31)21-7-4-16-32-21/h1-3,5-6,8-11,21H,4,7,12-17H2/t21-/m0/s1
• InChIKey: QLQYAROACCYUKA-NRFANRHFSA-N
• XLogP: 3.49
• TPSA: 55.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?

The IUPAC name of [4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 25353090) is [4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.

What is the SMILES notation for [4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?

The canonical SMILES for [4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is O=C([C@@H]1CCCO1)N1CCN(Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)CC1.

What is the InChIKey of [4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?

The InChIKey is QLQYAROACCYUKA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c25-19-8-10-20(11-9-19)30-22(18-5-2-1-3-6-18)26-29(24(30)33)17-27-12-14-28(15-13-27)23(31)21-7-4-16-32-21/h1-3,5-6,8-11,21H,4,7,12-17H2/t21-/m0/s1.

What are the key properties of [4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?

[4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 467.57 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 25353090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).