1-[2-methyl-4-[5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one

C31H41N5O2S — CID 42742671

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

1-[2-methyl-4-[5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one (PubChem CID 42742671) has the molecular formula C31H41N5O2S and a molecular weight of 547.77 g/mol. Its IUPAC name is 1-[2-methyl-4-[5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one
• PubChem CID: 42742671
• Molecular Formula: C31H41N5O2S
• Molecular Weight: 547.77 g/mol
• Exact Mass: 547.30
• IUPAC Name: 1-[2-methyl-4-[5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one
• SMILES: CCCCCC(=O)N1CCN(C(=O)CCCCSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)CC1C
• InChI: InChI=1S/C31H41N5O2S/c1-4-5-7-15-29(38)35-21-20-34(23-25(35)3)28(37)14-10-11-22-39-31-33-32-30(26-18-16-24(2)17-19-26)36(31)27-12-8-6-9-13-27/h6,8-9,12-13,16-19,25H,4-5,7,10-11,14-15,20-23H2,1-3H3
• InChIKey: JSHZHYJPTCGEQP-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.77
LogP ≤ 5	6.14
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-[2-methyl-4-[5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one?

The IUPAC name of 1-[2-methyl-4-[5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one (CID 42742671) is 1-[2-methyl-4-[5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one.

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

The canonical SMILES for 1-[2-methyl-4-[5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one is CCCCCC(=O)N1CCN(C(=O)CCCCSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)CC1C.

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

The InChIKey is JSHZHYJPTCGEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O2S/c1-4-5-7-15-29(38)35-21-20-34(23-25(35)3)28(37)14-10-11-22-39-31-33-32-30(26-18-16-24(2)17-19-26)36(31)27-12-8-6-9-13-27/h6,8-9,12-13,16-19,25H,4-5,7,10-11,14-15,20-23H2,1-3H3.

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

1-[2-methyl-4-[5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one has a molecular weight of 547.77 g/mol, XLogP of 6.14, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 42742671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).