N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide

C28H30N4O3S — CID 3976453

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 3976453) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
• PubChem CID: 3976453
• Molecular Formula: C28H30N4O3S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.20
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
• SMILES: COc1ccc(CCNC(=O)CCCSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1OC
• InChI: InChI=1S/C28H30N4O3S/c1-34-24-16-15-21(20-25(24)35-2)17-18-29-26(33)14-9-19-36-28-31-30-27(22-10-5-3-6-11-22)32(28)23-12-7-4-8-13-23/h3-8,10-13,15-16,20H,9,14,17-19H2,1-2H3,(H,29,33)
• InChIKey: SKHHYCDVFSQUJS-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 3976453) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is COc1ccc(CCNC(=O)CCCSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1OC.

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

The InChIKey is SKHHYCDVFSQUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-34-24-16-15-21(20-25(24)35-2)17-18-29-26(33)14-9-19-36-28-31-30-27(22-10-5-3-6-11-22)32(28)23-12-7-4-8-13-23/h3-8,10-13,15-16,20H,9,14,17-19H2,1-2H3,(H,29,33).

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 502.64 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 3976453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).