N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide

C25H31ClN4OS — CID 42746497

About N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide

N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide (PubChem CID 42746497) has the molecular formula C25H31ClN4OS and a molecular weight of 471.07 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide.

Molecular Properties

• Compound Name: N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide
• PubChem CID: 42746497
• Molecular Formula: C25H31ClN4OS
• Molecular Weight: 471.07 g/mol
• Exact Mass: 470.19
• IUPAC Name: N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide
• SMILES: CCCCCCCC(=O)NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1C
• InChI: InChI=1S/C25H31ClN4OS/c1-3-4-5-6-10-13-24(31)27-17-23-28-29-25(32-18-20-11-8-7-9-12-20)30(23)22-16-21(26)15-14-19(22)2/h7-9,11-12,14-16H,3-6,10,13,17-18H2,1-2H3,(H,27,31)
• InChIKey: RLCGHNIUFYQQLJ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.07
LogP ≤ 5	6.50
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-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide?

The IUPAC name of N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide (CID 42746497) is N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide.

What is the SMILES notation for N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide?

The canonical SMILES for N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide is CCCCCCCC(=O)NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1C.

What is the InChIKey of N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide?

The InChIKey is RLCGHNIUFYQQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4OS/c1-3-4-5-6-10-13-24(31)27-17-23-28-29-25(32-18-20-11-8-7-9-12-20)30(23)22-16-21(26)15-14-19(22)2/h7-9,11-12,14-16H,3-6,10,13,17-18H2,1-2H3,(H,27,31).

What are the key properties of N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide?

N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide has a molecular weight of 471.07 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide is sourced from PubChem (CID 42746497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).