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

C26H26N4O2S — CID 42741696

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

N-benzyl-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 42741696) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-benzyl-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-benzyl-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• PubChem CID: 42741696
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: N-benzyl-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• SMILES: COc1cccc(-c2nnc(SCCCC(=O)NCc3ccccc3)n2-c2ccccc2)c1
• InChI: InChI=1S/C26H26N4O2S/c1-32-23-15-8-12-21(18-23)25-28-29-26(30(25)22-13-6-3-7-14-22)33-17-9-16-24(31)27-19-20-10-4-2-5-11-20/h2-8,10-15,18H,9,16-17,19H2,1H3,(H,27,31)
• InChIKey: LZJOFDCVUYBSKN-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	5.13
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-benzyl-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-benzyl-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 42741696) is N-benzyl-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

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

The canonical SMILES for N-benzyl-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is COc1cccc(-c2nnc(SCCCC(=O)NCc3ccccc3)n2-c2ccccc2)c1.

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

The InChIKey is LZJOFDCVUYBSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-32-23-15-8-12-21(18-23)25-28-29-26(30(25)22-13-6-3-7-14-22)33-17-9-16-24(31)27-19-20-10-4-2-5-11-20/h2-8,10-15,18H,9,16-17,19H2,1H3,(H,27,31).

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

N-benzyl-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 458.59 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 42741696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).