5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one

C31H33Cl2N5OS — CID 42741963

About 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one

5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one (PubChem CID 42741963) has the molecular formula C31H33Cl2N5OS and a molecular weight of 594.61 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one
• PubChem CID: 42741963
• Molecular Formula: C31H33Cl2N5OS
• Molecular Weight: 594.61 g/mol
• Exact Mass: 593.18
• IUPAC Name: 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one
• SMILES: O=C(CCCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C31H33Cl2N5OS/c32-27-15-14-26(22-28(27)33)38-29(21-24-9-3-1-4-10-24)34-35-31(38)40-20-8-7-13-30(39)37-18-16-36(17-19-37)23-25-11-5-2-6-12-25/h1-6,9-12,14-15,22H,7-8,13,16-21,23H2
• InChIKey: NQQYHECQYARSKF-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	6.77
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 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one?

The IUPAC name of 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one (CID 42741963) is 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one.

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

The canonical SMILES for 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one is O=C(CCCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)CC1.

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

The InChIKey is NQQYHECQYARSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N5OS/c32-27-15-14-26(22-28(27)33)38-29(21-24-9-3-1-4-10-24)34-35-31(38)40-20-8-7-13-30(39)37-18-16-36(17-19-37)23-25-11-5-2-6-12-25/h1-6,9-12,14-15,22H,7-8,13,16-21,23H2.

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

5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one has a molecular weight of 594.61 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 42741963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).