1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C36H43N5O3S — CID 3962462

About 1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3962462) has the molecular formula C36H43N5O3S and a molecular weight of 625.84 g/mol. Its IUPAC name is 1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 3962462
• Molecular Formula: C36H43N5O3S
• Molecular Weight: 625.84 g/mol
• Exact Mass: 625.31
• IUPAC Name: 1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: CCCCCCc1ccc(C(=O)N2CCN(C(=O)CSc3nnc(-c4ccc(C)cc4)n3-c3ccc(OC)cc3)CC2C)cc1
• InChI: InChI=1S/C36H43N5O3S/c1-5-6-7-8-9-28-12-16-30(17-13-28)35(43)40-23-22-39(24-27(40)3)33(42)25-45-36-38-37-34(29-14-10-26(2)11-15-29)41(36)31-18-20-32(44-4)21-19-31/h10-21,27H,5-9,22-25H2,1-4H3
• InChIKey: QMSSNGLZAFGEPB-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.84
LogP ≤ 5	6.84
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 1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3962462) is 1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCCCCCc1ccc(C(=O)N2CCN(C(=O)CSc3nnc(-c4ccc(C)cc4)n3-c3ccc(OC)cc3)CC2C)cc1.

What is the InChIKey of 1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is QMSSNGLZAFGEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O3S/c1-5-6-7-8-9-28-12-16-30(17-13-28)35(43)40-23-22-39(24-27(40)3)33(42)25-45-36-38-37-34(29-14-10-26(2)11-15-29)41(36)31-18-20-32(44-4)21-19-31/h10-21,27H,5-9,22-25H2,1-4H3.

What are the key properties of 1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 625.84 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3962462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).