2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide

C24H19BrN6O3S — CID 6134660

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

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide (PubChem CID 6134660) has the molecular formula C24H19BrN6O3S and a molecular weight of 551.43 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
• PubChem CID: 6134660
• Molecular Formula: C24H19BrN6O3S
• Molecular Weight: 551.43 g/mol
• Exact Mass: 550.04
• IUPAC Name: 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
• SMILES: C/C(=N/NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H19BrN6O3S/c1-16(18-8-5-9-21(14-18)31(33)34)26-27-22(32)15-35-24-29-28-23(17-6-3-2-4-7-17)30(24)20-12-10-19(25)11-13-20/h2-14H,15H2,1H3,(H,27,32)/b26-16-
• InChIKey: ZMMFCZNFVBZBKI-QQXSKIMKSA-N
• XLogP: 5.24
• TPSA: 115.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.43
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide (CID 6134660) is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide is C/C(=N/NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is ZMMFCZNFVBZBKI-QQXSKIMKSA-N. The full InChI is InChI=1S/C24H19BrN6O3S/c1-16(18-8-5-9-21(14-18)31(33)34)26-27-22(32)15-35-24-29-28-23(17-6-3-2-4-7-17)30(24)20-12-10-19(25)11-13-20/h2-14H,15H2,1H3,(H,27,32)/b26-16-.

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

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 551.43 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 6134660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).