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

C39H41N5O2S — CID 3307950

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

5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]pentan-1-one (PubChem CID 3307950) has the molecular formula C39H41N5O2S and a molecular weight of 643.86 g/mol. Its IUPAC name is 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]pentan-1-one
• PubChem CID: 3307950
• Molecular Formula: C39H41N5O2S
• Molecular Weight: 643.86 g/mol
• Exact Mass: 643.30
• IUPAC Name: 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]pentan-1-one
• SMILES: CC1CN(C(=O)CCCCSc2nnc(Cc3ccccc3)n2-c2ccccc2)CCN1C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H41N5O2S/c1-30-29-42(25-26-43(30)38(46)37(32-18-8-3-9-19-32)33-20-10-4-11-21-33)36(45)24-14-15-27-47-39-41-40-35(28-31-16-6-2-7-17-31)44(39)34-22-12-5-13-23-34/h2-13,16-23,30,37H,14-15,24-29H2,1H3
• InChIKey: HCHGTKWGMBOPCS-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.86
LogP ≤ 5	7.01
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-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]pentan-1-one?

The IUPAC name of 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]pentan-1-one (CID 3307950) is 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]pentan-1-one.

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

The canonical SMILES for 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]pentan-1-one is CC1CN(C(=O)CCCCSc2nnc(Cc3ccccc3)n2-c2ccccc2)CCN1C(=O)C(c1ccccc1)c1ccccc1.

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

The InChIKey is HCHGTKWGMBOPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O2S/c1-30-29-42(25-26-43(30)38(46)37(32-18-8-3-9-19-32)33-20-10-4-11-21-33)36(45)24-14-15-27-47-39-41-40-35(28-31-16-6-2-7-17-31)44(39)34-22-12-5-13-23-34/h2-13,16-23,30,37H,14-15,24-29H2,1H3.

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

5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]pentan-1-one has a molecular weight of 643.86 g/mol, XLogP of 7.01, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 3307950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).