4-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide

C25H22Cl2N4OS — CID 42742644

About 4-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide

4-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide (PubChem CID 42742644) has the molecular formula C25H22Cl2N4OS and a molecular weight of 497.45 g/mol. Its IUPAC name is 4-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide.

Molecular Properties

• Compound Name: 4-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide
• PubChem CID: 42742644
• Molecular Formula: C25H22Cl2N4OS
• Molecular Weight: 497.45 g/mol
• Exact Mass: 496.09
• IUPAC Name: 4-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide
• SMILES: Cc1ccc(NC(=O)CCCSc2nnc(-c3ccccc3)n2-c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C25H22Cl2N4OS/c1-17-9-11-19(12-10-17)28-23(32)8-5-15-33-25-30-29-24(18-6-3-2-4-7-18)31(25)20-13-14-21(26)22(27)16-20/h2-4,6-7,9-14,16H,5,8,15H2,1H3,(H,28,32)
• InChIKey: SNMJJZFHAGQOQO-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.45
LogP ≤ 5	7.06
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 4-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide?

The IUPAC name of 4-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide (CID 42742644) is 4-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide.

What is the SMILES notation for 4-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide?

The canonical SMILES for 4-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide is Cc1ccc(NC(=O)CCCSc2nnc(-c3ccccc3)n2-c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of 4-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide?

The InChIKey is SNMJJZFHAGQOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4OS/c1-17-9-11-19(12-10-17)28-23(32)8-5-15-33-25-30-29-24(18-6-3-2-4-7-18)31(25)20-13-14-21(26)22(27)16-20/h2-4,6-7,9-14,16H,5,8,15H2,1H3,(H,28,32).

What are the key properties of 4-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide?

4-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide has a molecular weight of 497.45 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide is sourced from PubChem (CID 42742644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).