1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one

C34H39N5O2S — CID 5195691

About 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one

1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (PubChem CID 5195691) has the molecular formula C34H39N5O2S and a molecular weight of 581.79 g/mol. Its IUPAC name is 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
• PubChem CID: 5195691
• Molecular Formula: C34H39N5O2S
• Molecular Weight: 581.79 g/mol
• Exact Mass: 581.28
• IUPAC Name: 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
• SMILES: CC1CN(C(=O)CCCSc2nnc(-c3ccccc3)n2-c2ccccc2)CCN1C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C34H39N5O2S/c1-25-24-37(21-22-38(25)32(41)27-17-19-28(20-18-27)34(2,3)4)30(40)16-11-23-42-33-36-35-31(26-12-7-5-8-13-26)39(33)29-14-9-6-10-15-29/h5-10,12-15,17-20,25H,11,16,21-24H2,1-4H3
• InChIKey: YUWBKZZQUVGSJX-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.79
LogP ≤ 5	6.48
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-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (CID 5195691) is 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

What is the SMILES notation for 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

The canonical SMILES for 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is CC1CN(C(=O)CCCSc2nnc(-c3ccccc3)n2-c2ccccc2)CCN1C(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

The InChIKey is YUWBKZZQUVGSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O2S/c1-25-24-37(21-22-38(25)32(41)27-17-19-28(20-18-27)34(2,3)4)30(40)16-11-23-42-33-36-35-31(26-12-7-5-8-13-26)39(33)29-14-9-6-10-15-29/h5-10,12-15,17-20,25H,11,16,21-24H2,1-4H3.

What are the key properties of 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one has a molecular weight of 581.79 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 5195691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).