(2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone

C22H22F2N4OS — CID 55860707

About (2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone

(2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone (PubChem CID 55860707) has the molecular formula C22H22F2N4OS and a molecular weight of 428.51 g/mol. Its IUPAC name is (2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: (2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone
• PubChem CID: 55860707
• Molecular Formula: C22H22F2N4OS
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.15
• IUPAC Name: (2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone
• SMILES: Cc1ccc(-c2nc(=S)n(CN3CCC(C(=O)c4cc(F)ccc4F)CC3)[nH]2)cc1
• InChI: InChI=1S/C22H22F2N4OS/c1-14-2-4-16(5-3-14)21-25-22(30)28(26-21)13-27-10-8-15(9-11-27)20(29)18-12-17(23)6-7-19(18)24/h2-7,12,15H,8-11,13H2,1H3,(H,25,26,30)
• InChIKey: BKQOGMBHLQGZQY-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 53.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone?

The IUPAC name of (2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone (CID 55860707) is (2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone.

What is the SMILES notation for (2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone?

The canonical SMILES for (2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone is Cc1ccc(-c2nc(=S)n(CN3CCC(C(=O)c4cc(F)ccc4F)CC3)[nH]2)cc1.

What is the InChIKey of (2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone?

The InChIKey is BKQOGMBHLQGZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4OS/c1-14-2-4-16(5-3-14)21-25-22(30)28(26-21)13-27-10-8-15(9-11-27)20(29)18-12-17(23)6-7-19(18)24/h2-7,12,15H,8-11,13H2,1H3,(H,25,26,30).

What are the key properties of (2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone?

(2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 428.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 55860707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).