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

C25H23N5O4S — CID 40614363

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

(2S)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (PubChem CID 40614363) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is (2S)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
• PubChem CID: 40614363
• Molecular Formula: C25H23N5O4S
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.15
• IUPAC Name: (2S)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
• SMILES: Cc1cccc(OCc2nnc(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)c1
• InChI: InChI=1S/C25H23N5O4S/c1-17-7-6-10-22(15-17)34-16-23-27-28-25(29(23)20-8-4-3-5-9-20)35-18(2)24(31)26-19-11-13-21(14-12-19)30(32)33/h3-15,18H,16H2,1-2H3,(H,26,31)/t18-/m0/s1
• InChIKey: COZLNLFHPQQGIS-SFHVURJKSA-N
• XLogP: 5.18
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
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 (2S)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?

The IUPAC name of (2S)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (CID 40614363) is (2S)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.

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

The canonical SMILES for (2S)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is Cc1cccc(OCc2nnc(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)c1.

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

The InChIKey is COZLNLFHPQQGIS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23N5O4S/c1-17-7-6-10-22(15-17)34-16-23-27-28-25(29(23)20-8-4-3-5-9-20)35-18(2)24(31)26-19-11-13-21(14-12-19)30(32)33/h3-15,18H,16H2,1-2H3,(H,26,31)/t18-/m0/s1.

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

(2S)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide has a molecular weight of 489.56 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 40614363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).