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

C24H20Cl2N6O3S — CID 42753423

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

1-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea (PubChem CID 42753423) has the molecular formula C24H20Cl2N6O3S and a molecular weight of 543.44 g/mol. Its IUPAC name is 1-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea.

Molecular Properties

• Compound Name: 1-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea
• PubChem CID: 42753423
• Molecular Formula: C24H20Cl2N6O3S
• Molecular Weight: 543.44 g/mol
• Exact Mass: 542.07
• IUPAC Name: 1-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea
• SMILES: Cc1ccccc1CSc1nnc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H20Cl2N6O3S/c1-15-4-2-3-5-16(15)14-36-24-30-29-22(31(24)21-11-6-17(25)12-20(21)26)13-27-23(33)28-18-7-9-19(10-8-18)32(34)35/h2-12H,13-14H2,1H3,(H2,27,28,33)
• InChIKey: OSWZVJWEHQVDLI-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea (CID 42753423) is 1-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea.

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

The canonical SMILES for 1-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea is Cc1ccccc1CSc1nnc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1Cl.

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

The InChIKey is OSWZVJWEHQVDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N6O3S/c1-15-4-2-3-5-16(15)14-36-24-30-29-22(31(24)21-11-6-17(25)12-20(21)26)13-27-23(33)28-18-7-9-19(10-8-18)32(34)35/h2-12H,13-14H2,1H3,(H2,27,28,33).

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

1-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea has a molecular weight of 543.44 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 42753423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).