1-[4-[4-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one

C34H47N5O2S — CID 4644216

About 1-[4-[4-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one

1-[4-[4-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 4644216) has the molecular formula C34H47N5O2S and a molecular weight of 589.85 g/mol. Its IUPAC name is 1-[4-[4-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
• PubChem CID: 4644216
• Molecular Formula: C34H47N5O2S
• Molecular Weight: 589.85 g/mol
• Exact Mass: 589.35
• IUPAC Name: 1-[4-[4-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
• SMILES: Cc1cccc(-n2c(Cc3ccccc3)nnc2SCCCC(=O)N2CCN(C(=O)CC(C)CC(C)(C)C)C(C)C2)c1
• InChI: InChI=1S/C34H47N5O2S/c1-25-12-10-15-29(20-25)39-30(22-28-13-8-7-9-14-28)35-36-33(39)42-19-11-16-31(40)37-17-18-38(27(3)24-37)32(41)21-26(2)23-34(4,5)6/h7-10,12-15,20,26-27H,11,16-19,21-24H2,1-6H3
• InChIKey: PMIWDKGOMBZUON-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.85
LogP ≤ 5	6.56
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 1-[4-[4-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?

The IUPAC name of 1-[4-[4-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one (CID 4644216) is 1-[4-[4-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one.

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

The canonical SMILES for 1-[4-[4-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one is Cc1cccc(-n2c(Cc3ccccc3)nnc2SCCCC(=O)N2CCN(C(=O)CC(C)CC(C)(C)C)C(C)C2)c1.

What is the InChIKey of 1-[4-[4-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?

The InChIKey is PMIWDKGOMBZUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O2S/c1-25-12-10-15-29(20-25)39-30(22-28-13-8-7-9-14-28)35-36-33(39)42-19-11-16-31(40)37-17-18-38(27(3)24-37)32(41)21-26(2)23-34(4,5)6/h7-10,12-15,20,26-27H,11,16-19,21-24H2,1-6H3.

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

1-[4-[4-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 589.85 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 4644216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).