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

C29H32N4OS — CID 42734300

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

N-(3,3-diphenylpropyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 42734300) has the molecular formula C29H32N4OS and a molecular weight of 484.67 g/mol. Its IUPAC name is N-(3,3-diphenylpropyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(3,3-diphenylpropyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
• PubChem CID: 42734300
• Molecular Formula: C29H32N4OS
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.23
• IUPAC Name: N-(3,3-diphenylpropyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
• SMILES: Cc1ccc(-n2c(C)nnc2SCCCC(=O)NCCC(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C29H32N4OS/c1-22-15-17-26(18-16-22)33-23(2)31-32-29(33)35-21-9-14-28(34)30-20-19-27(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-18,27H,9,14,19-21H2,1-2H3,(H,30,34)
• InChIKey: IRRBQUVPKWQMTH-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	6.09
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-(3,3-diphenylpropyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-(3,3-diphenylpropyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 42734300) is N-(3,3-diphenylpropyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

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

The canonical SMILES for N-(3,3-diphenylpropyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is Cc1ccc(-n2c(C)nnc2SCCCC(=O)NCCC(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is IRRBQUVPKWQMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4OS/c1-22-15-17-26(18-16-22)33-23(2)31-32-29(33)35-21-9-14-28(34)30-20-19-27(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-18,27H,9,14,19-21H2,1-2H3,(H,30,34).

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

N-(3,3-diphenylpropyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 484.67 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-diphenylpropyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 42734300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).