1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one

C31H32ClN5O2S — CID 3562550

About 1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one

1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one (PubChem CID 3562550) has the molecular formula C31H32ClN5O2S and a molecular weight of 574.15 g/mol. Its IUPAC name is 1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
• PubChem CID: 3562550
• Molecular Formula: C31H32ClN5O2S
• Molecular Weight: 574.15 g/mol
• Exact Mass: 573.20
• IUPAC Name: 1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
• SMILES: CC1CN(C(=O)CCCCSc2nnc(-c3ccccc3)n2-c2ccccc2)CCN1C(=O)c1ccccc1Cl
• InChI: InChI=1S/C31H32ClN5O2S/c1-23-22-35(19-20-36(23)30(39)26-16-8-9-17-27(26)32)28(38)18-10-11-21-40-31-34-33-29(24-12-4-2-5-13-24)37(31)25-14-6-3-7-15-25/h2-9,12-17,23H,10-11,18-22H2,1H3
• InChIKey: VDCAWMWDYKOCGF-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.15
LogP ≤ 5	6.22
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-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one?

The IUPAC name of 1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one (CID 3562550) is 1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one.

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

The canonical SMILES for 1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one is CC1CN(C(=O)CCCCSc2nnc(-c3ccccc3)n2-c2ccccc2)CCN1C(=O)c1ccccc1Cl.

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

The InChIKey is VDCAWMWDYKOCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O2S/c1-23-22-35(19-20-36(23)30(39)26-16-8-9-17-27(26)32)28(38)18-10-11-21-40-31-34-33-29(24-12-4-2-5-13-24)37(31)25-14-6-3-7-15-25/h2-9,12-17,23H,10-11,18-22H2,1H3.

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

1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one has a molecular weight of 574.15 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one is sourced from PubChem (CID 3562550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).