N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H20ClFN4OS — CID 112784445

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

N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 112784445) has the molecular formula C21H20ClFN4OS and a molecular weight of 430.94 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 112784445
• Molecular Formula: C21H20ClFN4OS
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.10
• IUPAC Name: N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1ccccc1F
• InChI: InChI=1S/C21H20ClFN4OS/c1-4-9-27-20(15-7-5-6-8-17(15)23)25-26-21(27)29-12-18(28)24-19-14(3)10-13(2)11-16(19)22/h4-8,10-11H,1,9,12H2,2-3H3,(H,24,28)
• InChIKey: UUGCSULUCPUBIY-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	5.27
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-chloro-4,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 112784445) is N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1ccccc1F.

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

The InChIKey is UUGCSULUCPUBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4OS/c1-4-9-27-20(15-7-5-6-8-17(15)23)25-26-21(27)29-12-18(28)24-19-14(3)10-13(2)11-16(19)22/h4-8,10-11H,1,9,12H2,2-3H3,(H,24,28).

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

N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 430.94 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 112784445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).