2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide

C22H21BrN6O3S — CID 6161995

About 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide (PubChem CID 6161995) has the molecular formula C22H21BrN6O3S and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide
• PubChem CID: 6161995
• Molecular Formula: C22H21BrN6O3S
• Molecular Weight: 529.42 g/mol
• Exact Mass: 528.06
• IUPAC Name: 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide
• SMILES: C=C(C)Cn1c(SCC(=O)N/N=C(\C)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(Br)cc1
• InChI: InChI=1S/C22H21BrN6O3S/c1-14(2)12-28-21(17-4-8-18(23)9-5-17)26-27-22(28)33-13-20(30)25-24-15(3)16-6-10-19(11-7-16)29(31)32/h4-11H,1,12-13H2,2-3H3,(H,25,30)/b24-15+
• InChIKey: VMGPQCULSWEIIQ-BUVRLJJBSA-N
• XLogP: 4.82
• TPSA: 115.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide (CID 6161995) is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide is C=C(C)Cn1c(SCC(=O)N/N=C(\C)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(Br)cc1.

What is the InChIKey of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide?

The InChIKey is VMGPQCULSWEIIQ-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H21BrN6O3S/c1-14(2)12-28-21(17-4-8-18(23)9-5-17)26-27-22(28)33-13-20(30)25-24-15(3)16-6-10-19(11-7-16)29(31)32/h4-11H,1,12-13H2,2-3H3,(H,25,30)/b24-15+.

What are the key properties of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide?

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 529.42 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 6161995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).