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

C24H27Cl2N5OS — CID 42741272

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

4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperazin-1-yl)butan-1-one (PubChem CID 42741272) has the molecular formula C24H27Cl2N5OS and a molecular weight of 504.49 g/mol. Its IUPAC name is 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperazin-1-yl)butan-1-one
• PubChem CID: 42741272
• Molecular Formula: C24H27Cl2N5OS
• Molecular Weight: 504.49 g/mol
• Exact Mass: 503.13
• IUPAC Name: 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperazin-1-yl)butan-1-one
• SMILES: CC1CN(C(=O)CCCSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)c(Cl)c2)CCN1
• InChI: InChI=1S/C24H27Cl2N5OS/c1-17-16-30(12-11-27-17)23(32)8-5-13-33-24-29-28-22(14-18-6-3-2-4-7-18)31(24)19-9-10-20(25)21(26)15-19/h2-4,6-7,9-10,15,17,27H,5,8,11-14,16H2,1H3
• InChIKey: YZQZFBKFYFQHDY-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
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-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperazin-1-yl)butan-1-one?

The IUPAC name of 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperazin-1-yl)butan-1-one (CID 42741272) is 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperazin-1-yl)butan-1-one.

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

The canonical SMILES for 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperazin-1-yl)butan-1-one is CC1CN(C(=O)CCCSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)c(Cl)c2)CCN1.

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

The InChIKey is YZQZFBKFYFQHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5OS/c1-17-16-30(12-11-27-17)23(32)8-5-13-33-24-29-28-22(14-18-6-3-2-4-7-18)31(24)19-9-10-20(25)21(26)15-19/h2-4,6-7,9-10,15,17,27H,5,8,11-14,16H2,1H3.

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

4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperazin-1-yl)butan-1-one has a molecular weight of 504.49 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 42741272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).