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

C30H36ClN5O2S — CID 42742650

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

4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one (PubChem CID 42742650) has the molecular formula C30H36ClN5O2S and a molecular weight of 566.17 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one
• PubChem CID: 42742650
• Molecular Formula: C30H36ClN5O2S
• Molecular Weight: 566.17 g/mol
• Exact Mass: 565.23
• IUPAC Name: 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one
• SMILES: CC1CN(C(=O)CCCSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)CCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C30H36ClN5O2S/c1-22-21-34(18-19-35(22)29(38)24-9-4-2-5-10-24)27(37)13-8-20-39-30-33-32-28(23-14-16-25(31)17-15-23)36(30)26-11-6-3-7-12-26/h3,6-7,11-12,14-17,22,24H,2,4-5,8-10,13,18-21H2,1H3
• InChIKey: ZQALENWWWMVBOE-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.17
LogP ≤ 5	6.10
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 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one?

The IUPAC name of 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one (CID 42742650) is 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one.

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

The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one is CC1CN(C(=O)CCCSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)CCN1C(=O)C1CCCCC1.

What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one?

The InChIKey is ZQALENWWWMVBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O2S/c1-22-21-34(18-19-35(22)29(38)24-9-4-2-5-10-24)27(37)13-8-20-39-30-33-32-28(23-14-16-25(31)17-15-23)36(30)26-11-6-3-7-12-26/h3,6-7,11-12,14-17,22,24H,2,4-5,8-10,13,18-21H2,1H3.

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

4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one has a molecular weight of 566.17 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 42742650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).