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

C24H21N5O3S — CID 46695495

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

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide (PubChem CID 46695495) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
• PubChem CID: 46695495
• Molecular Formula: C24H21N5O3S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.14
• IUPAC Name: 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
• SMILES: CC(Sc1nnc(Cc2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H21N5O3S/c1-17(23(30)25-19-12-14-21(15-13-19)29(31)32)33-24-27-26-22(16-18-8-4-2-5-9-18)28(24)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3,(H,25,30)
• InChIKey: SWRYVLDUIJDDME-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide?

The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide (CID 46695495) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide.

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

The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide is CC(Sc1nnc(Cc2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is SWRYVLDUIJDDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-17(23(30)25-19-12-14-21(15-13-19)29(31)32)33-24-27-26-22(16-18-8-4-2-5-9-18)28(24)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3,(H,25,30).

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

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide has a molecular weight of 459.53 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 46695495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).