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

C28H32N6O4S — CID 4685935

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

1-(1-adamantyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea (PubChem CID 4685935) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
• PubChem CID: 4685935
• Molecular Formula: C28H32N6O4S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.22
• IUPAC Name: 1-(1-adamantyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
• SMILES: COc1cccc(CSc2nnc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C28H32N6O4S/c1-38-24-4-2-3-18(12-24)17-39-27-32-31-25(33(27)22-5-7-23(8-6-22)34(36)37)16-29-26(35)30-28-13-19-9-20(14-28)11-21(10-19)15-28/h2-8,12,19-21H,9-11,13-17H2,1H3,(H2,29,30,35)
• InChIKey: JOSVPDCZJUTZHN-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	5.24
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-(1-adamantyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea (CID 4685935) is 1-(1-adamantyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea is COc1cccc(CSc2nnc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)n2-c2ccc([N+](=O)[O-])cc2)c1.

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

The InChIKey is JOSVPDCZJUTZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-38-24-4-2-3-18(12-24)17-39-27-32-31-25(33(27)22-5-7-23(8-6-22)34(36)37)16-29-26(35)30-28-13-19-9-20(14-28)11-21(10-19)15-28/h2-8,12,19-21H,9-11,13-17H2,1H3,(H2,29,30,35).

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

1-(1-adamantyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea has a molecular weight of 548.67 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea is sourced from PubChem (CID 4685935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).