1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea

C25H24N6O5S — CID 3284027

About 1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea

1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea (PubChem CID 3284027) has the molecular formula C25H24N6O5S and a molecular weight of 520.57 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
• PubChem CID: 3284027
• Molecular Formula: C25H24N6O5S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.15
• IUPAC Name: 1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
• SMILES: COc1cccc(CSc2nnc(CNC(=O)Nc3cccc(OC)c3)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C25H24N6O5S/c1-35-21-7-3-5-17(13-21)16-37-25-29-28-23(30(25)19-9-11-20(12-10-19)31(33)34)15-26-24(32)27-18-6-4-8-22(14-18)36-2/h3-14H,15-16H2,1-2H3,(H2,26,27,32)
• InChIKey: XKUZYYPWUBKZEM-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 133.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea?

The IUPAC name of 1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea (CID 3284027) is 1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea.

What is the SMILES notation for 1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea?

The canonical SMILES for 1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea is COc1cccc(CSc2nnc(CNC(=O)Nc3cccc(OC)c3)n2-c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of 1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea?

The InChIKey is XKUZYYPWUBKZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O5S/c1-35-21-7-3-5-17(13-21)16-37-25-29-28-23(30(25)19-9-11-20(12-10-19)31(33)34)15-26-24(32)27-18-6-4-8-22(14-18)36-2/h3-14H,15-16H2,1-2H3,(H2,26,27,32).

What are the key properties of 1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea?

1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea has a molecular weight of 520.57 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea is sourced from PubChem (CID 3284027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).