4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one

C39H41N5O3S — CID 3657542

About 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one

4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one (PubChem CID 3657542) has the molecular formula C39H41N5O3S and a molecular weight of 659.86 g/mol. Its IUPAC name is 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one
• PubChem CID: 3657542
• Molecular Formula: C39H41N5O3S
• Molecular Weight: 659.86 g/mol
• Exact Mass: 659.29
• IUPAC Name: 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one
• SMILES: COc1ccc(-n2c(Cc3ccccc3)nnc2SCCCC(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C2)cc1
• InChI: InChI=1S/C39H41N5O3S/c1-29-28-42(24-25-43(29)38(46)37(31-15-8-4-9-16-31)32-17-10-5-11-18-32)36(45)19-12-26-48-39-41-40-35(27-30-13-6-3-7-14-30)44(39)33-20-22-34(47-2)23-21-33/h3-11,13-18,20-23,29,37H,12,19,24-28H2,1-2H3
• InChIKey: QUQAVJAFLPYZGV-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.86
LogP ≤ 5	6.63
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 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one?

The IUPAC name of 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one (CID 3657542) is 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one is COc1ccc(-n2c(Cc3ccccc3)nnc2SCCCC(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C2)cc1.

What is the InChIKey of 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one?

The InChIKey is QUQAVJAFLPYZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O3S/c1-29-28-42(24-25-43(29)38(46)37(31-15-8-4-9-16-31)32-17-10-5-11-18-32)36(45)19-12-26-48-39-41-40-35(27-30-13-6-3-7-14-30)44(39)33-20-22-34(47-2)23-21-33/h3-11,13-18,20-23,29,37H,12,19,24-28H2,1-2H3.

What are the key properties of 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one?

4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one has a molecular weight of 659.86 g/mol, XLogP of 6.63, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 3657542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).