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

C33H32N4O2S — CID 5003154

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

N-(1,2-diphenylethyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 5003154) has the molecular formula C33H32N4O2S and a molecular weight of 548.71 g/mol. Its IUPAC name is N-(1,2-diphenylethyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(1,2-diphenylethyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• PubChem CID: 5003154
• Molecular Formula: C33H32N4O2S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.22
• IUPAC Name: N-(1,2-diphenylethyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• SMILES: COc1cccc(-c2nnc(SCCCC(=O)NC(Cc3ccccc3)c3ccccc3)n2-c2ccccc2)c1
• InChI: InChI=1S/C33H32N4O2S/c1-39-29-20-11-17-27(24-29)32-35-36-33(37(32)28-18-9-4-10-19-28)40-22-12-21-31(38)34-30(26-15-7-3-8-16-26)23-25-13-5-2-6-14-25/h2-11,13-20,24,30H,12,21-23H2,1H3,(H,34,38)
• InChIKey: SUBOWPAVRLPGNR-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-(1,2-diphenylethyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 5003154) is N-(1,2-diphenylethyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

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

The canonical SMILES for N-(1,2-diphenylethyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is COc1cccc(-c2nnc(SCCCC(=O)NC(Cc3ccccc3)c3ccccc3)n2-c2ccccc2)c1.

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

The InChIKey is SUBOWPAVRLPGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O2S/c1-39-29-20-11-17-27(24-29)32-35-36-33(37(32)28-18-9-4-10-19-28)40-22-12-21-31(38)34-30(26-15-7-3-8-16-26)23-25-13-5-2-6-14-25/h2-11,13-20,24,30H,12,21-23H2,1H3,(H,34,38).

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

N-(1,2-diphenylethyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 548.71 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2-diphenylethyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 5003154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).