N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide

C27H34Cl2N4OS — CID 42745985

About N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide

N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide (PubChem CID 42745985) has the molecular formula C27H34Cl2N4OS and a molecular weight of 533.57 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide.

Molecular Properties

• Compound Name: N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide
• PubChem CID: 42745985
• Molecular Formula: C27H34Cl2N4OS
• Molecular Weight: 533.57 g/mol
• Exact Mass: 532.18
• IUPAC Name: N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide
• SMILES: CCCCCCCCCC(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H34Cl2N4OS/c1-3-4-5-6-7-8-12-15-25(34)30-20(2)26-31-32-27(35-19-21-13-10-9-11-14-21)33(26)24-17-16-22(28)18-23(24)29/h9-11,13-14,16-18,20H,3-8,12,15,19H2,1-2H3,(H,30,34)
• InChIKey: FXULNCHCSBHJIF-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide?

The IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide (CID 42745985) is N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide.

What is the SMILES notation for N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide?

The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide is CCCCCCCCCC(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide?

The InChIKey is FXULNCHCSBHJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N4OS/c1-3-4-5-6-7-8-12-15-25(34)30-20(2)26-31-32-27(35-19-21-13-10-9-11-14-21)33(26)24-17-16-22(28)18-23(24)29/h9-11,13-14,16-18,20H,3-8,12,15,19H2,1-2H3,(H,30,34).

What are the key properties of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide?

N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide has a molecular weight of 533.57 g/mol, XLogP of 8.18, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide is sourced from PubChem (CID 42745985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).