5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide

C24H27ClN4OS — CID 59855948

About 5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide

5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide (PubChem CID 59855948) has the molecular formula C24H27ClN4OS and a molecular weight of 455.03 g/mol. Its IUPAC name is 5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide.

Molecular Properties

• Compound Name: 5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
• PubChem CID: 59855948
• Molecular Formula: C24H27ClN4OS
• Molecular Weight: 455.03 g/mol
• Exact Mass: 454.16
• IUPAC Name: 5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
• SMILES: C=CCNC(=O)CCCCc1nnc(SCc2ccccc2C)n1-c1cccc(Cl)c1
• InChI: InChI=1S/C24H27ClN4OS/c1-3-15-26-23(30)14-7-6-13-22-27-28-24(29(22)21-12-8-11-20(25)16-21)31-17-19-10-5-4-9-18(19)2/h3-5,8-12,16H,1,6-7,13-15,17H2,2H3,(H,26,30)
• InChIKey: WUOWWJNDGUYBIH-UHFFFAOYSA-N
• XLogP: 5.54
• 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	455.03
LogP ≤ 5	5.54
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-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide?

The IUPAC name of 5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide (CID 59855948) is 5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide.

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

The canonical SMILES for 5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide is C=CCNC(=O)CCCCc1nnc(SCc2ccccc2C)n1-c1cccc(Cl)c1.

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

The InChIKey is WUOWWJNDGUYBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4OS/c1-3-15-26-23(30)14-7-6-13-22-27-28-24(29(22)21-12-8-11-20(25)16-21)31-17-19-10-5-4-9-18(19)2/h3-5,8-12,16H,1,6-7,13-15,17H2,2H3,(H,26,30).

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

5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide has a molecular weight of 455.03 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide is sourced from PubChem (CID 59855948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).