3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide

C17H15BrN6O3S — CID 38864935

About 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide

3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (PubChem CID 38864935) has the molecular formula C17H15BrN6O3S and a molecular weight of 463.32 g/mol. Its IUPAC name is 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
• PubChem CID: 38864935
• Molecular Formula: C17H15BrN6O3S
• Molecular Weight: 463.32 g/mol
• Exact Mass: 462.01
• IUPAC Name: 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
• SMILES: Nn1c(SCCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1Br
• InChI: InChI=1S/C17H15BrN6O3S/c18-14-4-2-1-3-13(14)16-21-22-17(23(16)19)28-10-9-15(25)20-11-5-7-12(8-6-11)24(26)27/h1-8H,9-10,19H2,(H,20,25)
• InChIKey: QXNGKFDHHRTTFP-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 128.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.32
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?

The IUPAC name of 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (CID 38864935) is 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.

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

The canonical SMILES for 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is Nn1c(SCCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1Br.

What is the InChIKey of 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?

The InChIKey is QXNGKFDHHRTTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6O3S/c18-14-4-2-1-3-13(14)16-21-22-17(23(16)19)28-10-9-15(25)20-11-5-7-12(8-6-11)24(26)27/h1-8H,9-10,19H2,(H,20,25).

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

3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide has a molecular weight of 463.32 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 38864935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).