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

C29H35Cl2N5O2S — CID 4645669

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

5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]pentan-1-one (PubChem CID 4645669) has the molecular formula C29H35Cl2N5O2S and a molecular weight of 588.61 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]pentan-1-one
• PubChem CID: 4645669
• Molecular Formula: C29H35Cl2N5O2S
• Molecular Weight: 588.61 g/mol
• Exact Mass: 587.19
• IUPAC Name: 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]pentan-1-one
• SMILES: CC(C)C(=O)N1CCN(C(=O)CCCCSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)c(Cl)c2)CC1C
• InChI: InChI=1S/C29H35Cl2N5O2S/c1-20(2)28(38)35-15-14-34(19-21(35)3)27(37)11-7-8-16-39-29-33-32-26(17-22-9-5-4-6-10-22)36(29)23-12-13-24(30)25(31)18-23/h4-6,9-10,12-13,18,20-21H,7-8,11,14-17,19H2,1-3H3
• InChIKey: GYQCCDGVWWBKOZ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	6.14
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-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]pentan-1-one?

The IUPAC name of 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]pentan-1-one (CID 4645669) is 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(2-methylpropanoyl)piperazin-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-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]pentan-1-one?

The canonical SMILES for 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]pentan-1-one is CC(C)C(=O)N1CCN(C(=O)CCCCSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)c(Cl)c2)CC1C.

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

The InChIKey is GYQCCDGVWWBKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N5O2S/c1-20(2)28(38)35-15-14-34(19-21(35)3)27(37)11-7-8-16-39-29-33-32-26(17-22-9-5-4-6-10-22)36(29)23-12-13-24(30)25(31)18-23/h4-6,9-10,12-13,18,20-21H,7-8,11,14-17,19H2,1-3H3.

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

5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]pentan-1-one has a molecular weight of 588.61 g/mol, XLogP of 6.14, 10 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-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 4645669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).