N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H20BrClN4OS — CID 2207987

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

N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2207987) has the molecular formula C21H20BrClN4OS and a molecular weight of 491.84 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 2207987
• Molecular Formula: C21H20BrClN4OS
• Molecular Weight: 491.84 g/mol
• Exact Mass: 490.02
• IUPAC Name: N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccccc1Cl
• InChI: InChI=1S/C21H20BrClN4OS/c1-4-9-27-20(15-7-5-6-8-17(15)23)25-26-21(27)29-12-19(28)24-18-11-14(3)13(2)10-16(18)22/h4-8,10-11H,1,9,12H2,2-3H3,(H,24,28)
• InChIKey: DPSZBBUQBYMRRJ-UHFFFAOYSA-N
• XLogP: 5.89
• 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	491.84
LogP ≤ 5	5.89
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-bromo-4,5-dimethylphenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2207987) is N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccccc1Cl.

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

The InChIKey is DPSZBBUQBYMRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4OS/c1-4-9-27-20(15-7-5-6-8-17(15)23)25-26-21(27)29-12-19(28)24-18-11-14(3)13(2)10-16(18)22/h4-8,10-11H,1,9,12H2,2-3H3,(H,24,28).

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

N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 491.84 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2207987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).