5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one

C33H34F3N5O2S — CID 4208973

About 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one

5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one (PubChem CID 4208973) has the molecular formula C33H34F3N5O2S and a molecular weight of 621.73 g/mol. Its IUPAC name is 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one
• PubChem CID: 4208973
• Molecular Formula: C33H34F3N5O2S
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.24
• IUPAC Name: 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one
• SMILES: Cc1ccc(-c2nnc(SCCCCC(=O)N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)C(C)C3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C33H34F3N5O2S/c1-23-11-13-25(14-12-23)30-37-38-32(41(30)28-8-4-3-5-9-28)44-21-7-6-10-29(42)39-19-20-40(24(2)22-39)31(43)26-15-17-27(18-16-26)33(34,35)36/h3-5,8-9,11-18,24H,6-7,10,19-22H2,1-2H3
• InChIKey: HXHOBKQDOSKAIA-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	6.90
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 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one?

The IUPAC name of 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one (CID 4208973) is 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one.

What is the SMILES notation for 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one?

The canonical SMILES for 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one is Cc1ccc(-c2nnc(SCCCCC(=O)N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)C(C)C3)n2-c2ccccc2)cc1.

What is the InChIKey of 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one?

The InChIKey is HXHOBKQDOSKAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O2S/c1-23-11-13-25(14-12-23)30-37-38-32(41(30)28-8-4-3-5-9-28)44-21-7-6-10-29(42)39-19-20-40(24(2)22-39)31(43)26-15-17-27(18-16-26)33(34,35)36/h3-5,8-9,11-18,24H,6-7,10,19-22H2,1-2H3.

What are the key properties of 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one?

5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one has a molecular weight of 621.73 g/mol, XLogP of 6.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 4208973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).