N-(3-methoxypropyl)-5-[5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentanamide

C25H34N4O2S — CID 67559782

About N-(3-methoxypropyl)-5-[5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentanamide

N-(3-methoxypropyl)-5-[5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentanamide (PubChem CID 67559782) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is N-(3-methoxypropyl)-5-[5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-5-[5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentanamide
• PubChem CID: 67559782
• Molecular Formula: C25H34N4O2S
• Molecular Weight: 454.64 g/mol
• Exact Mass: 454.24
• IUPAC Name: N-(3-methoxypropyl)-5-[5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentanamide
• SMILES: COCCCNC(=O)CCCCc1nnc(SCC2=CC=CC(C)C2)n1-c1ccccc1
• InChI: InChI=1S/C25H34N4O2S/c1-20-10-8-11-21(18-20)19-32-25-28-27-23(29(25)22-12-4-3-5-13-22)14-6-7-15-24(30)26-16-9-17-31-2/h3-5,8,10-13,20H,6-7,9,14-19H2,1-2H3,(H,26,30)
• InChIKey: OLWSWPRFYAUWAH-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.64
LogP ≤ 5	4.75
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-methoxypropyl)-5-[5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentanamide?

The IUPAC name of N-(3-methoxypropyl)-5-[5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentanamide (CID 67559782) is N-(3-methoxypropyl)-5-[5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentanamide.

What is the SMILES notation for N-(3-methoxypropyl)-5-[5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentanamide?

The canonical SMILES for N-(3-methoxypropyl)-5-[5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentanamide is COCCCNC(=O)CCCCc1nnc(SCC2=CC=CC(C)C2)n1-c1ccccc1.

What is the InChIKey of N-(3-methoxypropyl)-5-[5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentanamide?

The InChIKey is OLWSWPRFYAUWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-20-10-8-11-21(18-20)19-32-25-28-27-23(29(25)22-12-4-3-5-13-22)14-6-7-15-24(30)26-16-9-17-31-2/h3-5,8,10-13,20H,6-7,9,14-19H2,1-2H3,(H,26,30).

What are the key properties of N-(3-methoxypropyl)-5-[5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentanamide?

N-(3-methoxypropyl)-5-[5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentanamide has a molecular weight of 454.64 g/mol, XLogP of 4.75, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-5-[5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentanamide is sourced from PubChem (CID 67559782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).