4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]butan-1-one

C32H34ClN5O2S — CID 4666681

About 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]butan-1-one

4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]butan-1-one (PubChem CID 4666681) has the molecular formula C32H34ClN5O2S and a molecular weight of 588.18 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]butan-1-one
• PubChem CID: 4666681
• Molecular Formula: C32H34ClN5O2S
• Molecular Weight: 588.18 g/mol
• Exact Mass: 587.21
• IUPAC Name: 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]butan-1-one
• SMILES: CC1CN(C(=O)CCCSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)CCN1C(=O)CCc1ccccc1
• InChI: InChI=1S/C32H34ClN5O2S/c1-24-23-36(20-21-37(24)30(40)19-14-25-9-4-2-5-10-25)29(39)13-8-22-41-32-35-34-31(26-15-17-27(33)18-16-26)38(32)28-11-6-3-7-12-28/h2-7,9-12,15-18,24H,8,13-14,19-23H2,1H3
• InChIKey: DCZRZTYGPCEMPG-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.18
LogP ≤ 5	6.15
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-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]butan-1-one?

The IUPAC name of 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]butan-1-one (CID 4666681) is 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-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-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]butan-1-one is CC1CN(C(=O)CCCSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)CCN1C(=O)CCc1ccccc1.

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

The InChIKey is DCZRZTYGPCEMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O2S/c1-24-23-36(20-21-37(24)30(40)19-14-25-9-4-2-5-10-25)29(39)13-8-22-41-32-35-34-31(26-15-17-27(33)18-16-26)38(32)28-11-6-3-7-12-28/h2-7,9-12,15-18,24H,8,13-14,19-23H2,1H3.

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

4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]butan-1-one has a molecular weight of 588.18 g/mol, XLogP of 6.15, 10 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-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 4666681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).