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

C24H21N5O3S — CID 21371296

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

N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 21371296) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 21371296
• Molecular Formula: C24H21N5O3S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.14
• IUPAC Name: N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: Cc1ccc(NC(=O)C(C)Sc2nnc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C24H21N5O3S/c1-16-11-13-19(14-12-16)25-23(30)17(2)33-24-27-26-22(28(24)20-8-4-3-5-9-20)18-7-6-10-21(15-18)29(31)32/h3-15,17H,1-2H3,(H,25,30)
• InChIKey: QSDVIQQSGPXIJW-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	5.27
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 N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 21371296) is N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(NC(=O)C(C)Sc2nnc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)cc1.

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

The InChIKey is QSDVIQQSGPXIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-16-11-13-19(14-12-16)25-23(30)17(2)33-24-27-26-22(28(24)20-8-4-3-5-9-20)18-7-6-10-21(15-18)29(31)32/h3-15,17H,1-2H3,(H,25,30).

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

N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 459.53 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 21371296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).