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

C34H38ClN5O2S — CID 5099263

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

1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 5099263) has the molecular formula C34H38ClN5O2S and a molecular weight of 616.23 g/mol. Its IUPAC name is 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 5099263
• Molecular Formula: C34H38ClN5O2S
• Molecular Weight: 616.23 g/mol
• Exact Mass: 615.24
• IUPAC Name: 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: CC1CN(C(=O)CCCSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)CCN1C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C34H38ClN5O2S/c1-24-23-38(20-21-39(24)32(42)25-16-18-26(19-17-25)34(2,3)4)30(41)15-10-22-43-33-37-36-31(28-13-8-9-14-29(28)35)40(33)27-11-6-5-7-12-27/h5-9,11-14,16-19,24H,10,15,20-23H2,1-4H3
• InChIKey: ZSKRZGIMVVSYQY-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.23
LogP ≤ 5	7.13
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-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 5099263) is 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(2-chlorophenyl)-4-phenyl-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-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The canonical SMILES for 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is CC1CN(C(=O)CCCSc2nnc(-c3ccccc3Cl)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-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The InChIKey is ZSKRZGIMVVSYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN5O2S/c1-24-23-38(20-21-39(24)32(42)25-16-18-26(19-17-25)34(2,3)4)30(41)15-10-22-43-33-37-36-31(28-13-8-9-14-29(28)35)40(33)27-11-6-5-7-12-27/h5-9,11-14,16-19,24H,10,15,20-23H2,1-4H3.

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

1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 616.23 g/mol, XLogP of 7.13, 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-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 5099263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).