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

C24H21ClN6O3S — CID 1065810

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

1-(3-chlorophenyl)-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea (PubChem CID 1065810) has the molecular formula C24H21ClN6O3S and a molecular weight of 508.99 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
• PubChem CID: 1065810
• Molecular Formula: C24H21ClN6O3S
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.11
• IUPAC Name: 1-(3-chlorophenyl)-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
• SMILES: Cc1ccccc1CSc1nnc(CNC(=O)Nc2cccc(Cl)c2)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H21ClN6O3S/c1-16-5-2-3-6-17(16)15-35-24-29-28-22(30(24)20-9-11-21(12-10-20)31(33)34)14-26-23(32)27-19-8-4-7-18(25)13-19/h2-13H,14-15H2,1H3,(H2,26,27,32)
• InChIKey: QZNTWTWMMVTNBQ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	5.75
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-(3-chlorophenyl)-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea?

The IUPAC name of 1-(3-chlorophenyl)-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea (CID 1065810) is 1-(3-chlorophenyl)-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea.

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

The canonical SMILES for 1-(3-chlorophenyl)-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea is Cc1ccccc1CSc1nnc(CNC(=O)Nc2cccc(Cl)c2)n1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is QZNTWTWMMVTNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O3S/c1-16-5-2-3-6-17(16)15-35-24-29-28-22(30(24)20-9-11-21(12-10-20)31(33)34)14-26-23(32)27-19-8-4-7-18(25)13-19/h2-13H,14-15H2,1H3,(H2,26,27,32).

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

1-(3-chlorophenyl)-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea has a molecular weight of 508.99 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea is sourced from PubChem (CID 1065810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).