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

C34H34N4O2S — CID 42741712

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

N-(3,3-diphenylpropyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 42741712) has the molecular formula C34H34N4O2S and a molecular weight of 562.74 g/mol. Its IUPAC name is N-(3,3-diphenylpropyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(3,3-diphenylpropyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• PubChem CID: 42741712
• Molecular Formula: C34H34N4O2S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.24
• IUPAC Name: N-(3,3-diphenylpropyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• SMILES: COc1cccc(-c2nnc(SCCCC(=O)NCCC(c3ccccc3)c3ccccc3)n2-c2ccccc2)c1
• InChI: InChI=1S/C34H34N4O2S/c1-40-30-20-11-17-28(25-30)33-36-37-34(38(33)29-18-9-4-10-19-29)41-24-12-21-32(39)35-23-22-31(26-13-5-2-6-14-26)27-15-7-3-8-16-27/h2-11,13-20,25,31H,12,21-24H2,1H3,(H,35,39)
• InChIKey: WCOSHGKOSWQOQT-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	7.15
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-(3,3-diphenylpropyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-(3,3-diphenylpropyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 42741712) is N-(3,3-diphenylpropyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

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

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

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

The InChIKey is WCOSHGKOSWQOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2S/c1-40-30-20-11-17-28(25-30)33-36-37-34(38(33)29-18-9-4-10-19-29)41-24-12-21-32(39)35-23-22-31(26-13-5-2-6-14-26)27-15-7-3-8-16-27/h2-11,13-20,25,31H,12,21-24H2,1H3,(H,35,39).

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

N-(3,3-diphenylpropyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 562.74 g/mol, XLogP of 7.15, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-diphenylpropyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 42741712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).