N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide

C24H26Cl2N4OS — CID 3559624

About N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide

N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (PubChem CID 3559624) has the molecular formula C24H26Cl2N4OS and a molecular weight of 489.47 g/mol. Its IUPAC name is N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
• PubChem CID: 3559624
• Molecular Formula: C24H26Cl2N4OS
• Molecular Weight: 489.47 g/mol
• Exact Mass: 488.12
• IUPAC Name: N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
• SMILES: C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1C(NC(=O)c1cccc(C)c1)C(C)C
• InChI: InChI=1S/C24H26Cl2N4OS/c1-5-11-30-22(21(15(2)3)27-23(31)17-8-6-7-16(4)12-17)28-29-24(30)32-14-18-9-10-19(25)13-20(18)26/h5-10,12-13,15,21H,1,11,14H2,2-4H3,(H,27,31)
• InChIKey: OXIVTXXISYEAKS-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.47
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?

The IUPAC name of N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (CID 3559624) is N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.

What is the SMILES notation for N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?

The canonical SMILES for N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1C(NC(=O)c1cccc(C)c1)C(C)C.

What is the InChIKey of N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?

The InChIKey is OXIVTXXISYEAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4OS/c1-5-11-30-22(21(15(2)3)27-23(31)17-8-6-7-16(4)12-17)28-29-24(30)32-14-18-9-10-19(25)13-20(18)26/h5-10,12-13,15,21H,1,11,14H2,2-4H3,(H,27,31).

What are the key properties of N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?

N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide has a molecular weight of 489.47 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is sourced from PubChem (CID 3559624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).