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

C23H28N4OS — CID 42730645

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

N-butan-2-yl-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 42730645) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is N-butan-2-yl-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• PubChem CID: 42730645
• Molecular Formula: C23H28N4OS
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.20
• IUPAC Name: N-butan-2-yl-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• SMILES: CCC(C)NC(=O)CCCSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1
• InChI: InChI=1S/C23H28N4OS/c1-4-18(3)24-21(28)11-8-16-29-23-26-25-22(19-9-6-5-7-10-19)27(23)20-14-12-17(2)13-15-20/h5-7,9-10,12-15,18H,4,8,11,16H2,1-3H3,(H,24,28)
• InChIKey: RLMMNKMXXOEZBT-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	5.03
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-butan-2-yl-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-butan-2-yl-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 42730645) is N-butan-2-yl-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

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

The canonical SMILES for N-butan-2-yl-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is CCC(C)NC(=O)CCCSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1.

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

The InChIKey is RLMMNKMXXOEZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-4-18(3)24-21(28)11-8-16-29-23-26-25-22(19-9-6-5-7-10-19)27(23)20-14-12-17(2)13-15-20/h5-7,9-10,12-15,18H,4,8,11,16H2,1-3H3,(H,24,28).

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

N-butan-2-yl-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 408.57 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 42730645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).