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

C34H34N4OS — CID 3992461

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

N-(1,2-diphenylethyl)-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 3992461) has the molecular formula C34H34N4OS and a molecular weight of 546.74 g/mol. Its IUPAC name is N-(1,2-diphenylethyl)-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(1,2-diphenylethyl)-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
• PubChem CID: 3992461
• Molecular Formula: C34H34N4OS
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-(1,2-diphenylethyl)-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
• SMILES: Cc1ccc(-c2nnc(SCCCC(=O)NC(Cc3ccccc3)c3ccccc3)n2-c2ccccc2C)cc1
• InChI: InChI=1S/C34H34N4OS/c1-25-19-21-29(22-20-25)33-36-37-34(38(33)31-17-10-9-12-26(31)2)40-23-11-18-32(39)35-30(28-15-7-4-8-16-28)24-27-13-5-3-6-14-27/h3-10,12-17,19-22,30H,11,18,23-24H2,1-2H3,(H,35,39)
• InChIKey: OPXXIHXDMAGDDL-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	7.52
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-(1,2-diphenylethyl)-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-(1,2-diphenylethyl)-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 3992461) is N-(1,2-diphenylethyl)-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

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

The canonical SMILES for N-(1,2-diphenylethyl)-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is Cc1ccc(-c2nnc(SCCCC(=O)NC(Cc3ccccc3)c3ccccc3)n2-c2ccccc2C)cc1.

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

The InChIKey is OPXXIHXDMAGDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4OS/c1-25-19-21-29(22-20-25)33-36-37-34(38(33)31-17-10-9-12-26(31)2)40-23-11-18-32(39)35-30(28-15-7-4-8-16-28)24-27-13-5-3-6-14-27/h3-10,12-17,19-22,30H,11,18,23-24H2,1-2H3,(H,35,39).

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

N-(1,2-diphenylethyl)-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 546.74 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2-diphenylethyl)-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 3992461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).