5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide

C28H32N4O2S — CID 67560272

About 5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide

5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide (PubChem CID 67560272) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is 5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide.

Molecular Properties

• Compound Name: 5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
• PubChem CID: 67560272
• Molecular Formula: C28H32N4O2S
• Molecular Weight: 488.66 g/mol
• Exact Mass: 488.22
• IUPAC Name: 5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
• SMILES: COc1ccccc1CNC(=O)CCCCc1nnc(SCC2=CC=CCC2)n1-c1ccccc1
• InChI: InChI=1S/C28H32N4O2S/c1-34-25-17-9-8-14-23(25)20-29-27(33)19-11-10-18-26-30-31-28(32(26)24-15-6-3-7-16-24)35-21-22-12-4-2-5-13-22/h2-4,6-9,12,14-17H,5,10-11,13,18-21H2,1H3,(H,29,33)
• InChIKey: MRNUTUNWGZGFGT-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.66
LogP ≤ 5	5.67
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 5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide?

The IUPAC name of 5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide (CID 67560272) is 5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide.

What is the SMILES notation for 5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide?

The canonical SMILES for 5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide is COc1ccccc1CNC(=O)CCCCc1nnc(SCC2=CC=CCC2)n1-c1ccccc1.

What is the InChIKey of 5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide?

The InChIKey is MRNUTUNWGZGFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-34-25-17-9-8-14-23(25)20-29-27(33)19-11-10-18-26-30-31-28(32(26)24-15-6-3-7-16-24)35-21-22-12-4-2-5-13-22/h2-4,6-9,12,14-17H,5,10-11,13,18-21H2,1H3,(H,29,33).

What are the key properties of 5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide?

5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide has a molecular weight of 488.66 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide is sourced from PubChem (CID 67560272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).