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

C24H21FN6O4S — CID 1065834

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

1-(2-fluorophenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea (PubChem CID 1065834) has the molecular formula C24H21FN6O4S and a molecular weight of 508.54 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
• PubChem CID: 1065834
• Molecular Formula: C24H21FN6O4S
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.13
• IUPAC Name: 1-(2-fluorophenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
• SMILES: COc1cccc(CSc2nnc(CNC(=O)Nc3ccccc3F)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C24H21FN6O4S/c1-35-19-6-4-5-16(13-19)15-36-24-29-28-22(30(24)17-9-11-18(12-10-17)31(33)34)14-26-23(32)27-21-8-3-2-7-20(21)25/h2-13H,14-15H2,1H3,(H2,26,27,32)
• InChIKey: UIFQDTHXFKKVGH-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	4.94
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 1-(2-fluorophenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea?

The IUPAC name of 1-(2-fluorophenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea (CID 1065834) is 1-(2-fluorophenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea.

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

The canonical SMILES for 1-(2-fluorophenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea is COc1cccc(CSc2nnc(CNC(=O)Nc3ccccc3F)n2-c2ccc([N+](=O)[O-])cc2)c1.

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

The InChIKey is UIFQDTHXFKKVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O4S/c1-35-19-6-4-5-16(13-19)15-36-24-29-28-22(30(24)17-9-11-18(12-10-17)31(33)34)14-26-23(32)27-21-8-3-2-7-20(21)25/h2-13H,14-15H2,1H3,(H2,26,27,32).

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

1-(2-fluorophenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea has a molecular weight of 508.54 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea is sourced from PubChem (CID 1065834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).