5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]pentan-1-one

C38H47N5O2S — CID 3960737

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

5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]pentan-1-one (PubChem CID 3960737) has the molecular formula C38H47N5O2S and a molecular weight of 637.89 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]pentan-1-one
• PubChem CID: 3960737
• Molecular Formula: C38H47N5O2S
• Molecular Weight: 637.89 g/mol
• Exact Mass: 637.35
• IUPAC Name: 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]pentan-1-one
• SMILES: CCCCCc1ccc(C(=O)N2CCN(C(=O)CCCCSc3nnc(Cc4ccccc4)n3-c3ccc(C)cc3)CC2C)cc1
• InChI: InChI=1S/C38H47N5O2S/c1-4-5-7-12-31-18-20-33(21-19-31)37(45)42-25-24-41(28-30(42)3)36(44)15-10-11-26-46-38-40-39-35(27-32-13-8-6-9-14-32)43(38)34-22-16-29(2)17-23-34/h6,8-9,13-14,16-23,30H,4-5,7,10-12,15,24-28H2,1-3H3
• InChIKey: PYMCAAZEKVFXBZ-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.89
LogP ≤ 5	7.53
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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]pentan-1-one?

The IUPAC name of 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]pentan-1-one (CID 3960737) is 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]pentan-1-one.

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

The canonical SMILES for 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]pentan-1-one is CCCCCc1ccc(C(=O)N2CCN(C(=O)CCCCSc3nnc(Cc4ccccc4)n3-c3ccc(C)cc3)CC2C)cc1.

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

The InChIKey is PYMCAAZEKVFXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O2S/c1-4-5-7-12-31-18-20-33(21-19-31)37(45)42-25-24-41(28-30(42)3)36(44)15-10-11-26-46-38-40-39-35(27-32-13-8-6-9-14-32)43(38)34-22-16-29(2)17-23-34/h6,8-9,13-14,16-23,30H,4-5,7,10-12,15,24-28H2,1-3H3.

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

5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]pentan-1-one has a molecular weight of 637.89 g/mol, XLogP of 7.53, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 3960737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).