2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

C24H24BrN5O2S — CID 136738030

About 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 136738030) has the molecular formula C24H24BrN5O2S and a molecular weight of 526.46 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
• PubChem CID: 136738030
• Molecular Formula: C24H24BrN5O2S
• Molecular Weight: 526.46 g/mol
• Exact Mass: 525.08
• IUPAC Name: 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
• SMILES: C=CCc1cccc(/C=N\NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2CC(=C)C)c1O
• InChI: InChI=1S/C24H24BrN5O2S/c1-4-6-17-7-5-8-19(22(17)32)13-26-27-21(31)15-33-24-29-28-23(30(24)14-16(2)3)18-9-11-20(25)12-10-18/h4-5,7-13,32H,1-2,6,14-15H2,3H3,(H,27,31)/b26-13-
• InChIKey: WHMDUGAAWGZHPP-ZMFRSBBQSA-N
• XLogP: 4.96
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 136738030) is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cccc(/C=N\NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2CC(=C)C)c1O.

What is the InChIKey of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

The InChIKey is WHMDUGAAWGZHPP-ZMFRSBBQSA-N. The full InChI is InChI=1S/C24H24BrN5O2S/c1-4-6-17-7-5-8-19(22(17)32)13-26-27-21(31)15-33-24-29-28-23(30(24)14-16(2)3)18-9-11-20(25)12-10-18/h4-5,7-13,32H,1-2,6,14-15H2,3H3,(H,27,31)/b26-13-.

What are the key properties of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 526.46 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136738030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).