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

C25H24N6O3S — CID 3145843

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

2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (PubChem CID 3145843) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
• PubChem CID: 3145843
• Molecular Formula: C25H24N6O3S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.16
• IUPAC Name: 2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
• SMILES: Cc1cccc(NCc2nnc(SC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)c1
• InChI: InChI=1S/C25H24N6O3S/c1-17-7-6-8-20(15-17)26-16-23-28-29-25(30(23)21-9-4-3-5-10-21)35-18(2)24(32)27-19-11-13-22(14-12-19)31(33)34/h3-15,18,26H,16H2,1-2H3,(H,27,32)
• InChIKey: BRXHFTRQFVGZKU-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	5.22
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 2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?

The IUPAC name of 2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (CID 3145843) is 2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.

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

The canonical SMILES for 2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is Cc1cccc(NCc2nnc(SC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)c1.

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

The InChIKey is BRXHFTRQFVGZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-17-7-6-8-20(15-17)26-16-23-28-29-25(30(23)21-9-4-3-5-10-21)35-18(2)24(32)27-19-11-13-22(14-12-19)31(33)34/h3-15,18,26H,16H2,1-2H3,(H,27,32).

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

2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide has a molecular weight of 488.57 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 3145843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).