N-(2,6-dichlorophenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H18Cl2N4OS — CID 2045584

About N-(2,6-dichlorophenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,6-dichlorophenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2045584) has the molecular formula C20H18Cl2N4OS and a molecular weight of 433.36 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dichlorophenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 2045584
• Molecular Formula: C20H18Cl2N4OS
• Molecular Weight: 433.36 g/mol
• Exact Mass: 432.06
• IUPAC Name: N-(2,6-dichlorophenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccc(C)cc1
• InChI: InChI=1S/C20H18Cl2N4OS/c1-3-11-26-19(14-9-7-13(2)8-10-14)24-25-20(26)28-12-17(27)23-18-15(21)5-4-6-16(18)22/h3-10H,1,11-12H2,2H3,(H,23,27)
• InChIKey: WPQZVHUBEVWBPZ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.36
LogP ≤ 5	5.48
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-(2,6-dichlorophenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,6-dichlorophenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2045584) is N-(2,6-dichlorophenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,6-dichlorophenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,6-dichlorophenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccc(C)cc1.

What is the InChIKey of N-(2,6-dichlorophenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is WPQZVHUBEVWBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4OS/c1-3-11-26-19(14-9-7-13(2)8-10-14)24-25-20(26)28-12-17(27)23-18-15(21)5-4-6-16(18)22/h3-10H,1,11-12H2,2H3,(H,23,27).

What are the key properties of N-(2,6-dichlorophenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,6-dichlorophenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 433.36 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dichlorophenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2045584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).