5-[5-[(3,5-dimethylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide

C25H32N4OS — CID 67560242

About 5-[5-[(3,5-dimethylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide

5-[5-[(3,5-dimethylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide (PubChem CID 67560242) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is 5-[5-[(3,5-dimethylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide.

Molecular Properties

• Compound Name: 5-[5-[(3,5-dimethylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
• PubChem CID: 67560242
• Molecular Formula: C25H32N4OS
• Molecular Weight: 436.63 g/mol
• Exact Mass: 436.23
• IUPAC Name: 5-[5-[(3,5-dimethylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
• SMILES: C=CCNC(=O)CCCCc1nnc(SCC2=CC(C)=CC(C)C2)n1-c1ccccc1
• InChI: InChI=1S/C25H32N4OS/c1-4-14-26-24(30)13-9-8-12-23-27-28-25(29(23)22-10-6-5-7-11-22)31-18-21-16-19(2)15-20(3)17-21/h4-7,10-11,15-16,20H,1,8-9,12-14,17-18H2,2-3H3,(H,26,30)
• InChIKey: XPMBVTZFJAOTRA-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.63
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,5-dimethylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide?

The IUPAC name of 5-[5-[(3,5-dimethylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide (CID 67560242) is 5-[5-[(3,5-dimethylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide.

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

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

What is the InChIKey of 5-[5-[(3,5-dimethylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide?

The InChIKey is XPMBVTZFJAOTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-4-14-26-24(30)13-9-8-12-23-27-28-25(29(23)22-10-6-5-7-11-22)31-18-21-16-19(2)15-20(3)17-21/h4-7,10-11,15-16,20H,1,8-9,12-14,17-18H2,2-3H3,(H,26,30).

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

5-[5-[(3,5-dimethylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide has a molecular weight of 436.63 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3,5-dimethylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide is sourced from PubChem (CID 67560242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).