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

C30H30Cl3N5OS — CID 4303313

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

5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one (PubChem CID 4303313) has the molecular formula C30H30Cl3N5OS and a molecular weight of 615.03 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-chlorophenyl)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-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one
• PubChem CID: 4303313
• Molecular Formula: C30H30Cl3N5OS
• Molecular Weight: 615.03 g/mol
• Exact Mass: 613.12
• IUPAC Name: 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one
• SMILES: O=C(CCCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1)N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C30H30Cl3N5OS/c31-23-9-6-10-24(20-23)36-14-16-37(17-15-36)29(39)11-4-5-18-40-30-35-34-28(19-22-7-2-1-3-8-22)38(30)25-12-13-26(32)27(33)21-25/h1-3,6-10,12-13,20-21H,4-5,11,14-19H2
• InChIKey: FZBWKJKVQWTAON-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.03
LogP ≤ 5	7.43
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-(3-chlorophenyl)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-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one (CID 4303313) is 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-chlorophenyl)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-[4-(3-chlorophenyl)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-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one is O=C(CCCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1)N1CCN(c2cccc(Cl)c2)CC1.

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

The InChIKey is FZBWKJKVQWTAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl3N5OS/c31-23-9-6-10-24(20-23)36-14-16-37(17-15-36)29(39)11-4-5-18-40-30-35-34-28(19-22-7-2-1-3-8-22)38(30)25-12-13-26(32)27(33)21-25/h1-3,6-10,12-13,20-21H,4-5,11,14-19H2.

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

5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one has a molecular weight of 615.03 g/mol, XLogP of 7.43, 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-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 4303313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).