5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one

C33H35Cl2N5O3S — CID 5099569

About 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one

5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one (PubChem CID 5099569) has the molecular formula C33H35Cl2N5O3S and a molecular weight of 652.65 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
• PubChem CID: 5099569
• Molecular Formula: C33H35Cl2N5O3S
• Molecular Weight: 652.65 g/mol
• Exact Mass: 651.18
• IUPAC Name: 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
• SMILES: COc1ccc(-n2c(Cc3ccccc3)nnc2SCCCCC(=O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)C(C)C2)cc1
• InChI: InChI=1S/C33H35Cl2N5O3S/c1-23-22-38(17-18-39(23)32(42)28-16-11-25(34)21-29(28)35)31(41)10-6-7-19-44-33-37-36-30(20-24-8-4-3-5-9-24)40(33)26-12-14-27(43-2)15-13-26/h3-5,8-9,11-16,21,23H,6-7,10,17-20,22H2,1-2H3
• InChIKey: ZXDOYMCOPLLOJM-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.65
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one?

The IUPAC name of 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one (CID 5099569) is 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one.

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

The canonical SMILES for 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one is COc1ccc(-n2c(Cc3ccccc3)nnc2SCCCCC(=O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)C(C)C2)cc1.

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

The InChIKey is ZXDOYMCOPLLOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N5O3S/c1-23-22-38(17-18-39(23)32(42)28-16-11-25(34)21-29(28)35)31(41)10-6-7-19-44-33-37-36-30(20-24-8-4-3-5-9-24)40(33)26-12-14-27(43-2)15-13-26/h3-5,8-9,11-16,21,23H,6-7,10,17-20,22H2,1-2H3.

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

5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one has a molecular weight of 652.65 g/mol, XLogP of 6.81, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 5099569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).