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

C21H20Br2N4OS — CID 126361067

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

N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126361067) has the molecular formula C21H20Br2N4OS and a molecular weight of 536.29 g/mol. Its IUPAC name is N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126361067
• Molecular Formula: C21H20Br2N4OS
• Molecular Weight: 536.29 g/mol
• Exact Mass: 533.97
• IUPAC Name: N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccc(Br)cc1
• InChI: InChI=1S/C21H20Br2N4OS/c1-4-11-27-20(15-5-7-16(22)8-6-15)25-26-21(27)29-12-19(28)24-18-10-9-17(23)13(2)14(18)3/h4-10H,1,11-12H2,2-3H3,(H,24,28)
• InChIKey: DKWSYDQLRFYXTK-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.29
LogP ≤ 5	6.00
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-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126361067) is N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccc(Br)cc1.

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

The InChIKey is DKWSYDQLRFYXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N4OS/c1-4-11-27-20(15-5-7-16(22)8-6-15)25-26-21(27)29-12-19(28)24-18-10-9-17(23)13(2)14(18)3/h4-10H,1,11-12H2,2-3H3,(H,24,28).

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

N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 536.29 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126361067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).